(1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C29H35ClN8O4 — CID 45483972

IUPAC(1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@]12C[C@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCC(=O)NCCN)nc31)[C@@H](O)[C@H]2O
InChIInChI=1S/C29H35ClN8O4/c1-32-28(42)29-14-19(29)23(24(40)25(29)41)38-16-35-22-26(34-15-17-7-6-8-18(30)13-17)36-20(37-27(22)38)9-4-2-3-5-10-21(39)33-12-11-31/h6-8,13,16,19,23-25,40-41H,2-3,5,10-12,14-15,31H2,1H3,(H,32,42)(H,33,39)(H,34,36,37)/t19-,23+,24+,25+,29+/m0/s1
InChIKeyDLVLFJPARDPVFK-FCUMZKRMSA-N
MW595.10 g/mol
LogP1.11
Rot. Bonds11

About (1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 45483972) has the molecular formula C29H35ClN8O4 and a molecular weight of 595.10 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
PubChem CID45483972
Molecular FormulaC29H35ClN8O4
Molecular Weight595.10 g/mol
Exact Mass594.25
IUPAC Name(1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
SMILESCNC(=O)[C@]12C[C@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCC(=O)NCCN)nc31)[C@@H](O)[C@H]2O
InChIInChI=1S/C29H35ClN8O4/c1-32-28(42)29-14-19(29)23(24(40)25(29)41)38-16-35-22-26(34-15-17-7-6-8-18(30)13-17)36-20(37-27(22)38)9-4-2-3-5-10-21(39)33-12-11-31/h6-8,13,16,19,23-25,40-41H,2-3,5,10-12,14-15,31H2,1H3,(H,32,42)(H,33,39)(H,34,36,37)/t19-,23+,24+,25+,29+/m0/s1
InChIKeyDLVLFJPARDPVFK-FCUMZKRMSA-N
XLogP1.11
TPSA180.31 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.10
LogP ≤ 51.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(1R,2R,3S,4R)-4-[6-[(3-chlorophenyl)methylamino]-2-[6-[1-[[4-(3-oxo-1,2-thiazol-2-yl)phenyl]methyl]triazol-4-yl]hex-1-ynyl]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 53241354
5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,3R,5S)-5-formyl-3,4-dihydroxy-2-bicyclo[3.1.0]hexanyl]purin-2-yl]-N-ethylpent-4-ynamide;methane
CID 158361808
methyl 5-[6-[(3-chlorophenyl)methylamino]-9-[(1S,2R,4R,5S,6R)-8,8-dimethyl-2-(methylcarbamoyl)-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-2-yl]pent-4-ynoate
CID 44596365
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
(1R,2R,4R)-4-[2-azido-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 118123427
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
2,3-dihydroxy-N-methyl-4-[6-(2-phenylethylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide
CID 146025653
(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
(1R,2R,3S,4R,5S)-4-[6-[(4-amino-3-iodophenyl)methylamino]-2-chloropurin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 73355960
(1R,2R,3S,4R,5S)-2,3-dihydroxy-4-[6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methylbicyclo[3.1.0]hexane-1-carboxamide
CID 45483954
6-[6-[(3-chlorophenyl)methylamino]-9-[(1R)-1-cyclopropyl-2,3-dihydroxy-5-(methylamino)-5-oxopentyl]purin-2-yl]hex-5-ynoic acid
CID 147351966

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 45483972) is (1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)[C@]12C[C@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCC(=O)NCCN)nc31)[C@@H](O)[C@H]2O.
What is the InChIKey of (1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is DLVLFJPARDPVFK-FCUMZKRMSA-N. The full InChI is InChI=1S/C29H35ClN8O4/c1-32-28(42)29-14-19(29)23(24(40)25(29)41)38-16-35-22-26(34-15-17-7-6-8-18(30)13-17)36-20(37-27(22)38)9-4-2-3-5-10-21(39)33-12-11-31/h6-8,13,16,19,23-25,40-41H,2-3,5,10-12,14-15,31H2,1H3,(H,32,42)(H,33,39)(H,34,36,37)/t19-,23+,24+,25+,29+/m0/s1.
What are the key properties of (1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?
(1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 595.10 g/mol, XLogP of 1.11, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R)-4-[2-[7-(2-aminoethylamino)-7-oxohept-1-ynyl]-6-[(3-chlorophenyl)methylamino]purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 45483972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).