9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide

C38H44N10O6 — CID 90655901

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
SMILESO=C(NCCNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C38H44N10O6/c49-22-28-31(50)32(51)37(54-28)48-23-43-30-33(42-21-27(24-9-3-1-4-10-24)25-11-5-2-6-12-25)45-34(46-35(30)48)36(52)40-17-18-41-38(53)44-26-14-19-47(20-15-26)29-13-7-8-16-39-29/h1-13,16,23,26-28,31-32,37,49-51H,14-15,17-22H2,(H,40,52)(H2,41,44,53)(H,42,45,46)/t28-,31-,32-,37-/m1/s1
InChIKeyZHQNOECYYOPOGK-AAAKGCLZSA-N
MW736.83 g/mol
LogP1.77
Rot. Bonds13

About 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide (PubChem CID 90655901) has the molecular formula C38H44N10O6 and a molecular weight of 736.83 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
PubChem CID90655901
Molecular FormulaC38H44N10O6
Molecular Weight736.83 g/mol
Exact Mass736.34
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
SMILESO=C(NCCNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)NC1CCN(c2ccccn2)CC1
InChIInChI=1S/C38H44N10O6/c49-22-28-31(50)32(51)37(54-28)48-23-43-30-33(42-21-27(24-9-3-1-4-10-24)25-11-5-2-6-12-25)45-34(46-35(30)48)36(52)40-17-18-41-38(53)44-26-14-19-47(20-15-26)29-13-7-8-16-39-29/h1-13,16,23,26-28,31-32,37,49-51H,14-15,17-22H2,(H,40,52)(H2,41,44,53)(H,42,45,46)/t28-,31-,32-,37-/m1/s1
InChIKeyZHQNOECYYOPOGK-AAAKGCLZSA-N
XLogP1.77
TPSA211.91 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.83
LogP ≤ 51.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide (CID 90655901) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide is O=C(NCCNC(=O)c1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)NC1CCN(c2ccccn2)CC1.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide?
The InChIKey is ZHQNOECYYOPOGK-AAAKGCLZSA-N. The full InChI is InChI=1S/C38H44N10O6/c49-22-28-31(50)32(51)37(54-28)48-23-43-30-33(42-21-27(24-9-3-1-4-10-24)25-11-5-2-6-12-25)45-34(46-35(30)48)36(52)40-17-18-41-38(53)44-26-14-19-47(20-15-26)29-13-7-8-16-39-29/h1-13,16,23,26-28,31-32,37,49-51H,14-15,17-22H2,(H,40,52)(H2,41,44,53)(H,42,45,46)/t28-,31-,32-,37-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide has a molecular weight of 736.83 g/mol, XLogP of 1.77, 13 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide is sourced from PubChem (CID 90655901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).