2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine

C13H16ClN7 — CID 118073626

IUPAC2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
SMILESCc1nn(C)cc1Nc1nc(Cl)nc2c1ncn2C(C)C
InChIInChI=1S/C13H16ClN7/c1-7(2)21-6-15-10-11(17-13(14)18-12(10)21)16-9-5-20(4)19-8(9)3/h5-7H,1-4H3,(H,16,17,18)
InChIKeyLWFFCSZKKYVOKE-UHFFFAOYSA-N
MW305.77 g/mol
LogP2.85
Rot. Bonds3

About 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine

2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine (PubChem CID 118073626) has the molecular formula C13H16ClN7 and a molecular weight of 305.77 g/mol. Its IUPAC name is 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
PubChem CID118073626
Molecular FormulaC13H16ClN7
Molecular Weight305.77 g/mol
Exact Mass305.12
IUPAC Name2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
SMILESCc1nn(C)cc1Nc1nc(Cl)nc2c1ncn2C(C)C
InChIInChI=1S/C13H16ClN7/c1-7(2)21-6-15-10-11(17-13(14)18-12(10)21)16-9-5-20(4)19-8(9)3/h5-7H,1-4H3,(H,16,17,18)
InChIKeyLWFFCSZKKYVOKE-UHFFFAOYSA-N
XLogP2.85
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-(1,5-dimethylpyrazol-3-yl)-9-propan-2-ylpurin-6-amine
CID 22309641
2-chloro-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
CID 118073689
N-(4-bromo-2-chlorophenyl)-2-chloro-9-propan-2-ylpurin-6-amine
CID 22309638
2-chloro-N-(3,5-dibromophenyl)-9-propan-2-ylpurin-6-amine
CID 176909183
2-chloro-N-(4-fluoro-3,5-dimethoxyphenyl)-9-propan-2-ylpurin-6-amine
CID 176909294
2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 90956369
2-chloro-9-propan-2-yl-N-(3-pyrimidin-2-ylphenyl)purin-6-amine
CID 71745026
2-chloro-N-(1,3-dimethylpyrazol-4-yl)-5-nitropyrimidin-4-amine
CID 114043451
N-[3-bromo-5-(difluoromethoxy)phenyl]-2-chloro-9-propan-2-ylpurin-6-amine
CID 176909364
4-N-(1,3-dimethylpyrazol-4-yl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 102807839
3-[(2-chloro-9-propan-2-ylpurin-6-yl)amino]-5-(trifluoromethyl)benzonitrile
CID 176909206
N-[(2-bromo-6-fluorophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine
CID 52917490

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine (CID 118073626) is 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine is Cc1nn(C)cc1Nc1nc(Cl)nc2c1ncn2C(C)C.
What is the InChIKey of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
The InChIKey is LWFFCSZKKYVOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN7/c1-7(2)21-6-15-10-11(17-13(14)18-12(10)21)16-9-5-20(4)19-8(9)3/h5-7H,1-4H3,(H,16,17,18).
What are the key properties of 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine has a molecular weight of 305.77 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,3-dimethylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 118073626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).