1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-bis(oxidanyl)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea

Systemtic Name: 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-bis(oxidanyl)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea Openeye Name: 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxy-cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(4-pyridylmethyl)urea CAS Name: 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyl-1-pyrazolyl)-2,3-dihydroxycyclopentyl]-2-purinyl]-3-pyrrolidinyl]-3-(pyridin-4-ylmethyl)urea IUPAC Name: 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea Traditional Name: 1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxy-cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(4-pyridylmethyl)urea Formula: C40H45N11O3 MolecularWeight: 727.8572

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=CN(N=C1)C2CC(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC(C5=CC=CC=C5)C6=CC=CC=C6)N7CCC(C7)NC(=O)NCC8=CC=NC=C8

Isomeric SMILES

CCC1=CN(N=C1)[C@H]2C[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NCC(C5=CC=CC=C5)C6=CC=CC=C6)N7CC[C@@H](C7)NC(=O)NCC8=CC=NC=C8

InChI

InChI=1S/C40H45N11O3/c1-2-26-21-45-51(23-26)33-19-32(35(52)36(33)53)50-25-44-34-37(42-22-31(28-9-5-3-6-10-28)29-11-7-4-8-12-29)47-39(48-38(34)50)49-18-15-30(24-49)46-40(54)43-20-27-13-16-41-17-14-27/h3-14,16-17,21,23,25,30-33,35-36,52-53H,2,15,18-20,22,24H2,1H3,(H,42,47,48)(H2,43,46,54)/t30-,32+,33-,35-,36+/m0/s1