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

C46H54N12O5 — CID 86622820

IUPAC9-[(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
SMILESO=C(NC1CCC(NC(=O)c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](n5cc(CO)cn5)[C@@H](O)[C@H]4O)c3n2)CC1)NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C46H54N12O5/c59-27-29-24-50-58(26-29)37-23-36(40(60)41(37)61)57-28-49-39-42(48-25-35(30-9-3-1-4-10-30)31-11-5-2-6-12-31)54-43(55-44(39)57)45(62)51-32-14-16-33(17-15-32)52-46(63)53-34-18-21-56(22-19-34)38-13-7-8-20-47-38/h1-13,20,24,26,28,32-37,40-41,59-61H,14-19,21-23,25,27H2,(H,51,62)(H,48,54,55)(H2,52,53,63)/t32?,33?,36-,37+,40+,41-/m1/s1
InChIKeyLPMQCRRJCJFAIY-CZUNLFLISA-N
MW855.02 g/mol
LogP4.07
Rot. Bonds13

About 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

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 (PubChem CID 86622820) has the molecular formula C46H54N12O5 and a molecular weight of 855.02 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-[4-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]cyclohexyl]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-[4-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]cyclohexyl]purine-2-carboxamide
PubChem CID86622820
Molecular FormulaC46H54N12O5
Molecular Weight855.02 g/mol
Exact Mass854.43
IUPAC Name9-[(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
SMILESO=C(NC1CCC(NC(=O)c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](n5cc(CO)cn5)[C@@H](O)[C@H]4O)c3n2)CC1)NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C46H54N12O5/c59-27-29-24-50-58(26-29)37-23-36(40(60)41(37)61)57-28-49-39-42(48-25-35(30-9-3-1-4-10-30)31-11-5-2-6-12-31)54-43(55-44(39)57)45(62)51-32-14-16-33(17-15-32)52-46(63)53-34-18-21-56(22-19-34)38-13-7-8-20-47-38/h1-13,20,24,26,28,32-37,40-41,59-61H,14-19,21-23,25,27H2,(H,51,62)(H,48,54,55)(H2,52,53,63)/t32?,33?,36-,37+,40+,41-/m1/s1
InChIKeyLPMQCRRJCJFAIY-CZUNLFLISA-N
XLogP4.07
TPSA220.50 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.02
LogP ≤ 54.07
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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
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
(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
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630611
[(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethylcarbamoyl]purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 67274523
(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
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
9-[(1R,2S,3R,4S)-4-acetamido-2,3-dihydroxycyclopentyl]-6-(benzhydrylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
CID 11614692
N-[(1S,2R,3S,4R)-4-[2-[(3S)-3-[[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]cyclohexyl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59418873
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
[(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

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-[4-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]cyclohexyl]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-[4-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]cyclohexyl]purine-2-carboxamide (CID 86622820) is 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.
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-[4-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]cyclohexyl]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-[4-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]cyclohexyl]purine-2-carboxamide is O=C(NC1CCC(NC(=O)c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](n5cc(CO)cn5)[C@@H](O)[C@H]4O)c3n2)CC1)NC1CCN(c2ccccn2)CC1.
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-[4-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]cyclohexyl]purine-2-carboxamide?
The InChIKey is LPMQCRRJCJFAIY-CZUNLFLISA-N. The full InChI is InChI=1S/C46H54N12O5/c59-27-29-24-50-58(26-29)37-23-36(40(60)41(37)61)57-28-49-39-42(48-25-35(30-9-3-1-4-10-30)31-11-5-2-6-12-31)54-43(55-44(39)57)45(62)51-32-14-16-33(17-15-32)52-46(63)53-34-18-21-56(22-19-34)38-13-7-8-20-47-38/h1-13,20,24,26,28,32-37,40-41,59-61H,14-19,21-23,25,27H2,(H,51,62)(H,48,54,55)(H2,52,53,63)/t32?,33?,36-,37+,40+,41-/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-[4-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]cyclohexyl]purine-2-carboxamide?
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 has a molecular weight of 855.02 g/mol, XLogP of 4.07, 13 rotatable bonds, 7 hydrogen bond donors, and 14 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-[4-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]cyclohexyl]purine-2-carboxamide is sourced from PubChem (CID 86622820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).