2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one

C16H15ClN6O — CID 89141501

IUPAC2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one
SMILESCn1cnc2c(=O)n(-c3cnc(Cl)nc3)c(C3C[C@@H]4C[C@@H]4C3)nc21
InChIInChI=1S/C16H15ClN6O/c1-22-7-20-12-14(22)21-13(10-3-8-2-9(8)4-10)23(15(12)24)11-5-18-16(17)19-6-11/h5-10H,2-4H2,1H3/t8-,9+,10?
InChIKeyWDLSJQPVHIPTIA-ULKQDVFKSA-N
MW342.79 g/mol
LogP2.08
Rot. Bonds2

About 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one

2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one (PubChem CID 89141501) has the molecular formula C16H15ClN6O and a molecular weight of 342.79 g/mol. Its IUPAC name is 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one.

Molecular Properties

Compound Name2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one
PubChem CID89141501
Molecular FormulaC16H15ClN6O
Molecular Weight342.79 g/mol
Exact Mass342.10
IUPAC Name2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one
SMILESCn1cnc2c(=O)n(-c3cnc(Cl)nc3)c(C3C[C@@H]4C[C@@H]4C3)nc21
InChIInChI=1S/C16H15ClN6O/c1-22-7-20-12-14(22)21-13(10-3-8-2-9(8)4-10)23(15(12)24)11-5-18-16(17)19-6-11/h5-10H,2-4H2,1H3/t8-,9+,10?
InChIKeyWDLSJQPVHIPTIA-ULKQDVFKSA-N
XLogP2.08
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one?
The IUPAC name of 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one (CID 89141501) is 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one.
What is the SMILES notation for 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one?
The canonical SMILES for 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one is Cn1cnc2c(=O)n(-c3cnc(Cl)nc3)c(C3C[C@@H]4C[C@@H]4C3)nc21.
What is the InChIKey of 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one?
The InChIKey is WDLSJQPVHIPTIA-ULKQDVFKSA-N. The full InChI is InChI=1S/C16H15ClN6O/c1-22-7-20-12-14(22)21-13(10-3-8-2-9(8)4-10)23(15(12)24)11-5-18-16(17)19-6-11/h5-10H,2-4H2,1H3/t8-,9+,10?.
What are the key properties of 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one?
2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one has a molecular weight of 342.79 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(2-chloropyrimidin-5-yl)-9-methylpurin-6-one is sourced from PubChem (CID 89141501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).