(2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

C24H25ClN6O3S — CID 166996893

About (2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

(2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 166996893) has the molecular formula C24H25ClN6O3S and a molecular weight of 513.02 g/mol. Its IUPAC name is (2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• PubChem CID: 166996893
• Molecular Formula: C24H25ClN6O3S
• Molecular Weight: 513.02 g/mol
• Exact Mass: 512.14
• IUPAC Name: (2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide
• SMILES: CNC(=O)C12CC1[C@@H](Cn1cnc3c(NC4CCC4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O
• InChI: InChI=1S/C24H25ClN6O3S/c1-26-23(34)24-9-15(24)14(19(32)20(24)33)10-31-11-27-18-21(28-12-3-2-4-12)29-17(30-22(18)31)8-6-13-5-7-16(25)35-13/h5,7,11-12,14-15,19-20,32-33H,2-4,9-10H2,1H3,(H,26,34)(H,28,29,30)/t14-,15?,19+,20+,24?/m1/s1
• InChIKey: FNBHODHIKKDEDB-XINPZESTSA-N
• XLogP: 2.01
• TPSA: 125.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.02
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The IUPAC name of (2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide (CID 166996893) is (2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide.

What is the SMILES notation for (2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The canonical SMILES for (2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is CNC(=O)C12CC1[C@@H](Cn1cnc3c(NC4CCC4)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O.

What is the InChIKey of (2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

The InChIKey is FNBHODHIKKDEDB-XINPZESTSA-N. The full InChI is InChI=1S/C24H25ClN6O3S/c1-26-23(34)24-9-15(24)14(19(32)20(24)33)10-31-11-27-18-21(28-12-3-2-4-12)29-17(30-22(18)31)8-6-13-5-7-16(25)35-13/h5,7,11-12,14-15,19-20,32-33H,2-4,9-10H2,1H3,(H,26,34)(H,28,29,30)/t14-,15?,19+,20+,24?/m1/s1.

What are the key properties of (2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide?

(2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 513.02 g/mol, XLogP of 2.01, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-4-[[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(cyclobutylamino)purin-9-yl]methyl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 166996893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).