1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one

C22H32N6O — CID 53069406

IUPAC1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one
SMILESCc1nn(-c2cc(N3CCCC3)ncn2)c(C)c1CCC(=O)N1CCCCCC1
InChIInChI=1S/C22H32N6O/c1-17-19(9-10-22(29)27-13-5-3-4-6-14-27)18(2)28(25-17)21-15-20(23-16-24-21)26-11-7-8-12-26/h15-16H,3-14H2,1-2H3
InChIKeyGDHUHYWIEMXDTC-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.21
Rot. Bonds5

About 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one

1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one (PubChem CID 53069406) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one
PubChem CID53069406
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one
SMILESCc1nn(-c2cc(N3CCCC3)ncn2)c(C)c1CCC(=O)N1CCCCCC1
InChIInChI=1S/C22H32N6O/c1-17-19(9-10-22(29)27-13-5-3-4-6-14-27)18(2)28(25-17)21-15-20(23-16-24-21)26-11-7-8-12-26/h15-16H,3-14H2,1-2H3
InChIKeyGDHUHYWIEMXDTC-UHFFFAOYSA-N
XLogP3.21
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-piperidin-1-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one
CID 20946910
3-[3,5-dimethyl-1-(6-morpholin-4-ylpyrimidin-4-yl)pyrazol-4-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 50780492
N-(4-bromophenyl)-3-[3,5-dimethyl-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide
CID 53069539
3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-N-(2-phenylethyl)propanamide
CID 53069421
N-(2,4-dimethylphenyl)-3-[3,5-dimethyl-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide
CID 53069503
N-(2-chlorophenyl)-3-[3,5-dimethyl-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propanamide
CID 53069471
3-[3,5-dimethyl-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-N-(3-fluorophenyl)propanamide
CID 53069490
1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-morpholin-4-ylpyridazin-3-yl)pyrazol-4-yl]propan-1-one
CID 20946972
3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyridazin-3-yl)pyrazol-4-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 20946865
3-[3,5-dimethyl-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 53069547
3-[3,5-dimethyl-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 53069462
3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]-N-(furan-2-ylmethyl)propanamide
CID 53069405

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one (CID 53069406) is 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one is Cc1nn(-c2cc(N3CCCC3)ncn2)c(C)c1CCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one?
The InChIKey is GDHUHYWIEMXDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-17-19(9-10-22(29)27-13-5-3-4-6-14-27)18(2)28(25-17)21-15-20(23-16-24-21)26-11-7-8-12-26/h15-16H,3-14H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one?
1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one has a molecular weight of 396.54 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[3,5-dimethyl-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-4-yl]propan-1-one is sourced from PubChem (CID 53069406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).