9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide

C41H46N10O5 — CID 11664940

IUPAC9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide
SMILESO=C(CNCCc1ccccc1)NCCNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](n4cc(CO)cn4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C41H46N10O5/c52-25-28-21-47-51(24-28)33-20-32(36(54)37(33)55)50-26-46-35-38(45-22-31(29-12-6-2-7-13-29)30-14-8-3-9-15-30)48-39(49-40(35)50)41(56)44-19-18-43-34(53)23-42-17-16-27-10-4-1-5-11-27/h1-15,21,24,26,31-33,36-37,42,52,54-55H,16-20,22-23,25H2,(H,43,53)(H,44,56)(H,45,48,49)/t32-,33+,36+,37-/m1/s1
InChIKeyOEXUHGAQQWGFFI-UWEVQPIVSA-N
MW758.88 g/mol
LogP2.35
Rot. Bonds17

About 9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide

9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide (PubChem CID 11664940) has the molecular formula C41H46N10O5 and a molecular weight of 758.88 g/mol. Its IUPAC name is 9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide.

Molecular Properties

Compound Name9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide
PubChem CID11664940
Molecular FormulaC41H46N10O5
Molecular Weight758.88 g/mol
Exact Mass758.37
IUPAC Name9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide
SMILESO=C(CNCCc1ccccc1)NCCNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](n4cc(CO)cn4)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C41H46N10O5/c52-25-28-21-47-51(24-28)33-20-32(36(54)37(33)55)50-26-46-35-38(45-22-31(29-12-6-2-7-13-29)30-14-8-3-9-15-30)48-39(49-40(35)50)41(56)44-19-18-43-34(53)23-42-17-16-27-10-4-1-5-11-27/h1-15,21,24,26,31-33,36-37,42,52,54-55H,16-20,22-23,25H2,(H,43,53)(H,44,56)(H,45,48,49)/t32-,33+,36+,37-/m1/s1
InChIKeyOEXUHGAQQWGFFI-UWEVQPIVSA-N
XLogP2.35
TPSA204.37 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.88
LogP ≤ 52.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide with MolForge

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Related Compounds

9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[4-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]cyclohexyl]purine-2-carboxamide
CID 86622820
(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
CID 66735860
(1R,2S,3R)-3-[2-[(1-benzylpiperidin-4-yl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol
CID 66736022
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
CID 11629109
[(1S,2S,5R)-5-[2-[(1-benzylpiperidin-4-yl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl] 2,2,2-trifluoroacetate
CID 66736024
(1R,2S,3R,5S)-3-[2-(2-aminoethylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
CID 66735883
6-(2,2-diphenylethylamino)-9-[5-(hydroxymethyl)oxolan-2-yl]-N-(2-piperidin-1-ylethyl)purine-2-carboxamide
CID 142032604
9-[(1R,2S,3R,4S)-4-(cyclobutanecarbonylamino)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purine-2-carboxylic acid
CID 68960915
(1R,2S,3R,5S)-3-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol;bis(2,2,2-trifluoroacetic acid)
CID 159524880
1-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-methylpyrrolidin-3-yl]urea
CID 59418855
(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol
CID 66737582
N-[2-[2-[benzyl(propan-2-yl)amino]ethylcarbamoylamino]ethyl]-6-(2,2-diphenylethylamino)-9-[(3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purine-2-carboxamide
CID 58681714

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide?
The IUPAC name of 9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide (CID 11664940) is 9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide.
What is the SMILES notation for 9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide?
The canonical SMILES for 9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide is O=C(CNCCc1ccccc1)NCCNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3C[C@H](n4cc(CO)cn4)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of 9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide?
The InChIKey is OEXUHGAQQWGFFI-UWEVQPIVSA-N. The full InChI is InChI=1S/C41H46N10O5/c52-25-28-21-47-51(24-28)33-20-32(36(54)37(33)55)50-26-46-35-38(45-22-31(29-12-6-2-7-13-29)30-14-8-3-9-15-30)48-39(49-40(35)50)41(56)44-19-18-43-34(53)23-42-17-16-27-10-4-1-5-11-27/h1-15,21,24,26,31-33,36-37,42,52,54-55H,16-20,22-23,25H2,(H,43,53)(H,44,56)(H,45,48,49)/t32-,33+,36+,37-/m1/s1.
What are the key properties of 9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide?
9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide has a molecular weight of 758.88 g/mol, XLogP of 2.35, 17 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]-6-(2,2-diphenylethylamino)-N-[2-[[2-(2-phenylethylamino)acetyl]amino]ethyl]purine-2-carboxamide is sourced from PubChem (CID 11664940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).