azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone

C20H27N7O — CID 109332175

IUPACazepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCCCCC2)nc(N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C20H27N7O/c1-16-15-17(18(28)25-9-4-2-3-5-10-25)24-20(23-16)27-13-11-26(12-14-27)19-21-7-6-8-22-19/h6-8,15H,2-5,9-14H2,1H3
InChIKeyAVDIGZYVMMIBJW-UHFFFAOYSA-N
MW381.48 g/mol
LogP1.92
Rot. Bonds3

About azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone

azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone (PubChem CID 109332175) has the molecular formula C20H27N7O and a molecular weight of 381.48 g/mol. Its IUPAC name is azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone
PubChem CID109332175
Molecular FormulaC20H27N7O
Molecular Weight381.48 g/mol
Exact Mass381.23
IUPAC Nameazepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone
SMILESCc1cc(C(=O)N2CCCCCC2)nc(N2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C20H27N7O/c1-16-15-17(18(28)25-9-4-2-3-5-10-25)24-20(23-16)27-13-11-26(12-14-27)19-21-7-6-8-22-19/h6-8,15H,2-5,9-14H2,1H3
InChIKeyAVDIGZYVMMIBJW-UHFFFAOYSA-N
XLogP1.92
TPSA78.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone with MolForge

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Related Compounds

[6-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322434
[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109331556
[4-(3-methylphenyl)piperazin-1-yl]-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methanone
CID 109322306
(3-methylpiperidin-1-yl)-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109321612
piperidin-1-yl-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methanone
CID 109081080
[6-methyl-2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109324359
[6-methyl-2-(2-methylanilino)pyrimidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 109332196
(2-chloro-6-methylpyrimidin-4-yl)-piperidin-1-ylmethanone
CID 102538212
azepan-1-yl-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297545
[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methanone
CID 92613530
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
piperidin-1-yl-[2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone
CID 109298462

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone (CID 109332175) is azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone is Cc1cc(C(=O)N2CCCCCC2)nc(N2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone?
The InChIKey is AVDIGZYVMMIBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O/c1-16-15-17(18(28)25-9-4-2-3-5-10-25)24-20(23-16)27-13-11-26(12-14-27)19-21-7-6-8-22-19/h6-8,15H,2-5,9-14H2,1H3.
What are the key properties of azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone?
azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[6-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]methanone is sourced from PubChem (CID 109332175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).