4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine

C18H22N6 — CID 26021234

IUPAC4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3CCCN(Cc4ccccc4)CC3)ncnc21
InChIInChI=1S/C18H22N6/c1-22-17-16(12-21-22)18(20-14-19-17)24-9-5-8-23(10-11-24)13-15-6-3-2-4-7-15/h2-4,6-7,12,14H,5,8-11,13H2,1H3
InChIKeyKUNJIJJNLCYEKI-UHFFFAOYSA-N
MW322.42 g/mol
LogP2.08
Rot. Bonds3

About 4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine

4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 26021234) has the molecular formula C18H22N6 and a molecular weight of 322.42 g/mol. Its IUPAC name is 4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID26021234
Molecular FormulaC18H22N6
Molecular Weight322.42 g/mol
Exact Mass322.19
IUPAC Name4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(N3CCCN(Cc4ccccc4)CC3)ncnc21
InChIInChI=1S/C18H22N6/c1-22-17-16(12-21-22)18(20-14-19-17)24-9-5-8-23(10-11-24)13-15-6-3-2-4-7-15/h2-4,6-7,12,14H,5,8-11,13H2,1H3
InChIKeyKUNJIJJNLCYEKI-UHFFFAOYSA-N
XLogP2.08
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 18150328
3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 60870068
1-methyl-4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 18150395
6-(4-benzylpiperazin-1-yl)-4-(4-ethylpiperazin-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine;hydrochloride
CID 146059672
4-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 47053328
3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-phenylpropanamide
CID 43065535
4-[4-[(7-chloro-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 18150406
4-(4-benzylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-5-amine
CID 19137255
4-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-ol
CID 110931563
2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 16618370
1-methyl-4-(4-propylazepan-1-yl)pyrazolo[5,4-d]pyrimidine
CID 48933564
1-methyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine
CID 11356415

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine (CID 26021234) is 4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine is Cn1ncc2c(N3CCCN(Cc4ccccc4)CC3)ncnc21.
What is the InChIKey of 4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is KUNJIJJNLCYEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6/c1-22-17-16(12-21-22)18(20-14-19-17)24-9-5-8-23(10-11-24)13-15-6-3-2-4-7-15/h2-4,6-7,12,14H,5,8-11,13H2,1H3.
What are the key properties of 4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine?
4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 322.42 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzyl-1,4-diazepan-1-yl)-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 26021234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).