2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine

C12H14ClN7 — CID 118073689

IUPAC2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cnn(C)c3)nc(Cl)nc21
InChIInChI=1S/C12H14ClN7/c1-7(2)20-6-14-9-10(17-12(13)18-11(9)20)16-8-4-15-19(3)5-8/h4-7H,1-3H3,(H,16,17,18)
InChIKeyJRRFXJYMRWXSGE-UHFFFAOYSA-N
MW291.75 g/mol
LogP2.54
Rot. Bonds3

About 2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine

2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine (PubChem CID 118073689) has the molecular formula C12H14ClN7 and a molecular weight of 291.75 g/mol. Its IUPAC name is 2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
PubChem CID118073689
Molecular FormulaC12H14ClN7
Molecular Weight291.75 g/mol
Exact Mass291.10
IUPAC Name2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cnn(C)c3)nc(Cl)nc21
InChIInChI=1S/C12H14ClN7/c1-7(2)20-6-14-9-10(17-12(13)18-11(9)20)16-8-4-15-19(3)5-8/h4-7H,1-3H3,(H,16,17,18)
InChIKeyJRRFXJYMRWXSGE-UHFFFAOYSA-N
XLogP2.54
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.75
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 118073626
2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine
CID 176909183
2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 135128838
2-chloro-N-(1,5-dimethylpyrazol-3-yl)-9-propan-2-ylpurin-6-amine
CID 22309641
N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine
CID 22309638
2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine
CID 176909294
2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine
CID 71745026
2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide
CID 144847943
2-chloro-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-4-amine
CID 79779087
N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine
CID 176909364
3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 176909206
1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 118073615

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine (CID 118073689) is 2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(Nc3cnn(C)c3)nc(Cl)nc21.
What is the InChIKey of 2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
The InChIKey is JRRFXJYMRWXSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN7/c1-7(2)20-6-14-9-10(17-12(13)18-11(9)20)16-8-4-15-19(3)5-8/h4-7H,1-3H3,(H,16,17,18).
What are the key properties of 2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine has a molecular weight of 291.75 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 118073689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).