[4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone

C16H21N7O — CID 133498946

IUPAC[4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESNc1c(N2CCCN(C(=O)C3CC3)CC2)ncnc1-n1cccn1
InChIInChI=1S/C16H21N7O/c17-13-14(18-11-19-15(13)23-8-1-5-20-23)21-6-2-7-22(10-9-21)16(24)12-3-4-12/h1,5,8,11-12H,2-4,6-7,9-10,17H2
InChIKeyKGHPISISNYNLID-UHFFFAOYSA-N
MW327.39 g/mol
LogP0.69
Rot. Bonds3

About [4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone

[4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone (PubChem CID 133498946) has the molecular formula C16H21N7O and a molecular weight of 327.39 g/mol. Its IUPAC name is [4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
PubChem CID133498946
Molecular FormulaC16H21N7O
Molecular Weight327.39 g/mol
Exact Mass327.18
IUPAC Name[4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESNc1c(N2CCCN(C(=O)C3CC3)CC2)ncnc1-n1cccn1
InChIInChI=1S/C16H21N7O/c17-13-14(18-11-19-15(13)23-8-1-5-20-23)21-6-2-7-22(10-9-21)16(24)12-3-4-12/h1,5,8,11-12H,2-4,6-7,9-10,17H2
InChIKeyKGHPISISNYNLID-UHFFFAOYSA-N
XLogP0.69
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

[1-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)piperidin-3-yl]methanol
CID 133366202
4-(4-methylpiperazin-1-yl)-6-pyrazol-1-ylpyrimidin-5-amine
CID 133365798
cyclopropyl-[4-(7H-purin-6-yl)-1,4-diazepan-1-yl]methanone
CID 133499116
4-(4-benzhydrylpiperazin-1-yl)-6-pyrazol-1-ylpyrimidin-5-amine
CID 133365860
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 94283741
1-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 19138681
cyclopropyl-[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]methanone
CID 126896004
[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 133499067
oxolan-3-yl-[4-(6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337280
[4-(7-aminopyrido[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-cyclopentylmethanone
CID 133408843
4-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]-6-pyrazol-1-ylpyrimidin-5-amine
CID 133447844
4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-6-pyrazol-1-ylpyrimidin-5-amine
CID 133480564

Frequently Asked Questions

What is the IUPAC name of [4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone (CID 133498946) is [4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone is Nc1c(N2CCCN(C(=O)C3CC3)CC2)ncnc1-n1cccn1.
What is the InChIKey of [4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The InChIKey is KGHPISISNYNLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O/c17-13-14(18-11-19-15(13)23-8-1-5-20-23)21-6-2-7-22(10-9-21)16(24)12-3-4-12/h1,5,8,11-12H,2-4,6-7,9-10,17H2.
What are the key properties of [4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
[4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone has a molecular weight of 327.39 g/mol, XLogP of 0.69, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-amino-6-pyrazol-1-ylpyrimidin-4-yl)-1,4-diazepan-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 133498946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).