2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

C29H28N6O3 — CID 146025653

IUPAC2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)C12CC1C(n1cnc3c(NCCc4ccccc4)nc(C#Cc4ccccc4)nc31)C(O)C2O
InChIInChI=1S/C29H28N6O3/c1-30-28(38)29-16-20(29)23(24(36)25(29)37)35-17-32-22-26(31-15-14-19-10-6-3-7-11-19)33-21(34-27(22)35)13-12-18-8-4-2-5-9-18/h2-11,17,20,23-25,36-37H,14-16H2,1H3,(H,30,38)(H,31,33,34)
InChIKeyXHVZGOCXMKSHJQ-UHFFFAOYSA-N
MW508.58 g/mol
LogP1.91
Rot. Bonds6

About 2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 146025653) has the molecular formula C29H28N6O3 and a molecular weight of 508.58 g/mol. Its IUPAC name is 2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
PubChem CID146025653
Molecular FormulaC29H28N6O3
Molecular Weight508.58 g/mol
Exact Mass508.22
IUPAC Name2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)C12CC1C(n1cnc3c(NCCc4ccccc4)nc(C#Cc4ccccc4)nc31)C(O)C2O
InChIInChI=1S/C29H28N6O3/c1-30-28(38)29-16-20(29)23(24(36)25(29)37)35-17-32-22-26(31-15-14-19-10-6-3-7-11-19)33-21(34-27(22)35)13-12-18-8-4-2-5-9-18/h2-11,17,20,23-25,36-37H,14-16H2,1H3,(H,30,38)(H,31,33,34)
InChIKeyXHVZGOCXMKSHJQ-UHFFFAOYSA-N
XLogP1.91
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[2-(2-phenylethynyl)-6-[2-(4-sulfanylphenyl)ethylamino]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 137455039
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-[(2-phenylcyclopropyl)amino]-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 118707152
(1R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-pyridin-4-ylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 154827198
1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
CID 161260225
4-[6-[[(1S,2R)-2-(3,4-difluorophenyl)cyclopropyl]amino]-2-(2-phenylethynyl)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 146025656
(2R,3S,4R)-4-[2-[2-(3-fluorophenyl)ethynyl]-6-[(2-phenylcyclopropyl)amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 146426957
(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 134482736
(1R,2R,4R)-4-[2-[2-(3-chlorophenyl)ethynyl]-6-[[(2S)-2-phenylcyclopropyl]amino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123338
(2R,3S,4R)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1H-pyrazol-5-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 134482816
1-[(1S,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[2-(4-phenylphenyl)ethynyl]purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
CID 158069242
7-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3S,4R,5R)-3,4-dihydroxy-5-(methylcarbamoyl)-2-bicyclo[3.1.0]hexanyl]purin-2-yl]hept-6-ynoic acid
CID 45483956
4-[2-[2-(5-ethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 123598549

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of 2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide (CID 146025653) is 2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for 2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for 2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)C12CC1C(n1cnc3c(NCCc4ccccc4)nc(C#Cc4ccccc4)nc31)C(O)C2O.
What is the InChIKey of 2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is XHVZGOCXMKSHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3/c1-30-28(38)29-16-20(29)23(24(36)25(29)37)35-17-32-22-26(31-15-14-19-10-6-3-7-11-19)33-21(34-27(22)35)13-12-18-8-4-2-5-9-18/h2-11,17,20,23-25,36-37H,14-16H2,1H3,(H,30,38)(H,31,33,34).
What are the key properties of 2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide?
2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 146025653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).