[4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

C22H30N6O — CID 24737037

IUPAC[4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCc1cc(C)nc(N2CCC(N3CCCN(C(=O)c4ccncc4)CC3)CC2)n1
InChIInChI=1S/C22H30N6O/c1-17-16-18(2)25-22(24-17)28-12-6-20(7-13-28)26-10-3-11-27(15-14-26)21(29)19-4-8-23-9-5-19/h4-5,8-9,16,20H,3,6-7,10-15H2,1-2H3
InChIKeyRQIKSQJQPSWPEE-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.31
Rot. Bonds3

About [4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone

[4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (PubChem CID 24737037) has the molecular formula C22H30N6O and a molecular weight of 394.52 g/mol. Its IUPAC name is [4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
PubChem CID24737037
Molecular FormulaC22H30N6O
Molecular Weight394.52 g/mol
Exact Mass394.25
IUPAC Name[4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
SMILESCc1cc(C)nc(N2CCC(N3CCCN(C(=O)c4ccncc4)CC3)CC2)n1
InChIInChI=1S/C22H30N6O/c1-17-16-18(2)25-22(24-17)28-12-6-20(7-13-28)26-10-3-11-27(15-14-26)21(29)19-4-8-23-9-5-19/h4-5,8-9,16,20H,3,6-7,10-15H2,1-2H3
InChIKeyRQIKSQJQPSWPEE-UHFFFAOYSA-N
XLogP2.31
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone with MolForge

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Related Compounds

[4-(4-methoxy-6-methylpyrimidin-2-yl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 167743168
[(3S)-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 95554392
(3-chloro-4-pyridinyl)-[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]methanone
CID 138382562
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
1-(4,6-dimethylpyrimidin-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 108741161
[4-[1-(6-fluoro-4-methylquinazolin-2-yl)piperidin-4-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 42248070
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
(4-cyclobutyl-1,4-diazepan-1-yl)-(4-ethylphenyl)methanone
CID 131702217
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 70679311
4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]cyclohexan-1-one
CID 70099982
[4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 78878529
N-cyclopropyl-1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 56865488

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone (CID 24737037) is [4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is Cc1cc(C)nc(N2CCC(N3CCCN(C(=O)c4ccncc4)CC3)CC2)n1.
What is the InChIKey of [4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
The InChIKey is RQIKSQJQPSWPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O/c1-17-16-18(2)25-22(24-17)28-12-6-20(7-13-28)26-10-3-11-27(15-14-26)21(29)19-4-8-23-9-5-19/h4-5,8-9,16,20H,3,6-7,10-15H2,1-2H3.
What are the key properties of [4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone?
[4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone has a molecular weight of 394.52 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 24737037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).