2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide

C20H23ClN6O — CID 53196459

IUPAC2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESO=C(Cn1ncc2c(N3CCCCCC3)ncnc21)NCc1cccc(Cl)c1
InChIInChI=1S/C20H23ClN6O/c21-16-7-5-6-15(10-16)11-22-18(28)13-27-20-17(12-25-27)19(23-14-24-20)26-8-3-1-2-4-9-26/h5-7,10,12,14H,1-4,8-9,11,13H2,(H,22,28)
InChIKeyNXZICLWTNVRFRB-UHFFFAOYSA-N
MW398.90 g/mol
LogP3.18
Rot. Bonds5

About 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide

2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide (PubChem CID 53196459) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
PubChem CID53196459
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
SMILESO=C(Cn1ncc2c(N3CCCCCC3)ncnc21)NCc1cccc(Cl)c1
InChIInChI=1S/C20H23ClN6O/c21-16-7-5-6-15(10-16)11-22-18(28)13-27-20-17(12-25-27)19(23-14-24-20)26-8-3-1-2-4-9-26/h5-7,10,12,14H,1-4,8-9,11,13H2,(H,22,28)
InChIKeyNXZICLWTNVRFRB-UHFFFAOYSA-N
XLogP3.18
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196233
N-[(4-fluorophenyl)methyl]-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196338
N-butan-2-yl-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196292
N-(2-methoxyethyl)-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196333
N-cycloheptyl-2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196299
N-(2-bromophenyl)-2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196229
N-(4-methylphenyl)-2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196274
4-amino-N-[(3-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 45141812
2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 53196498
N-(4-chloro-2-methylphenyl)-2-[4-(4-methylpiperidin-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]acetamide
CID 53196592
N-[2-(4-piperidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)ethyl]cyclopropanecarboxamide
CID 42099679
1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidine-2-carboxylic acid
CID 86789165

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide (CID 53196459) is 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide is O=C(Cn1ncc2c(N3CCCCCC3)ncnc21)NCc1cccc(Cl)c1.
What is the InChIKey of 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide?
The InChIKey is NXZICLWTNVRFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c21-16-7-5-6-15(10-16)11-22-18(28)13-27-20-17(12-25-27)19(23-14-24-20)26-8-3-1-2-4-9-26/h5-7,10,12,14H,1-4,8-9,11,13H2,(H,22,28).
What are the key properties of 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide?
2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide has a molecular weight of 398.90 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)pyrazolo[5,4-d]pyrimidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 53196459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).