(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

C40H45N9O3 — CID 66736022

IUPAC(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
SMILESOCc1cnn(C2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NC5CCN(Cc6ccccc6)CC5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C40H45N9O3/c50-25-28-21-43-49(24-28)34-20-33(36(51)37(34)52)48-26-42-35-38(41-22-32(29-12-6-2-7-13-29)30-14-8-3-9-15-30)45-40(46-39(35)48)44-31-16-18-47(19-17-31)23-27-10-4-1-5-11-27/h1-15,21,24,26,31-34,36-37,50-52H,16-20,22-23,25H2,(H2,41,44,45,46)/t33-,34?,36+,37-/m1/s1
InChIKeyRXKRNVZUSLYBSZ-BMEXZYNISA-N
MW699.86 g/mol
LogP4.74
Rot. Bonds12

About (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

(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 (PubChem CID 66736022) has the molecular formula C40H45N9O3 and a molecular weight of 699.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66736022
Molecular FormulaC40H45N9O3
Molecular Weight699.86 g/mol
Exact Mass699.36
IUPAC Name(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
SMILESOCc1cnn(C2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NC5CCN(Cc6ccccc6)CC5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C40H45N9O3/c50-25-28-21-43-49(24-28)34-20-33(36(51)37(34)52)48-26-42-35-38(41-22-32(29-12-6-2-7-13-29)30-14-8-3-9-15-30)45-40(46-39(35)48)44-31-16-18-47(19-17-31)23-27-10-4-1-5-11-27/h1-15,21,24,26,31-34,36-37,50-52H,16-20,22-23,25H2,(H2,41,44,45,46)/t33-,34?,36+,37-/m1/s1
InChIKeyRXKRNVZUSLYBSZ-BMEXZYNISA-N
XLogP4.74
TPSA149.41 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.86
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

[(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-[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
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
1-[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-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea
CID 88576240
(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
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
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,3S,5S)-5-[2-[(4-aminocyclohexyl)amino]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(4-methylpyrazol-1-yl)cyclopentyl] 2,2,2-trifluoroacetate
CID 69137175
1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
CID 67541771
(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
(1R,2S,3R,5S)-3-[2-[(4-aminocyclohexyl)amino]-6-(pentan-3-ylamino)purin-9-yl]-5-(4-ethylpyrazol-1-yl)cyclopentane-1,2-diol
CID 11720426
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is OCc1cnn(C2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NC5CCN(Cc6ccccc6)CC5)nc43)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of (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?
The InChIKey is RXKRNVZUSLYBSZ-BMEXZYNISA-N. The full InChI is InChI=1S/C40H45N9O3/c50-25-28-21-43-49(24-28)34-20-33(36(51)37(34)52)48-26-42-35-38(41-22-32(29-12-6-2-7-13-29)30-14-8-3-9-15-30)45-40(46-39(35)48)44-31-16-18-47(19-17-31)23-27-10-4-1-5-11-27/h1-15,21,24,26,31-34,36-37,50-52H,16-20,22-23,25H2,(H2,41,44,45,46)/t33-,34?,36+,37-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 699.86 g/mol, XLogP of 4.74, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66736022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).