[5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C20H26N6O — CID 109194519

IUPAC[5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(N2CCCCCC2)cn1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H26N6O/c27-19(25-12-14-26(15-13-25)20-21-8-5-9-22-20)18-7-6-17(16-23-18)24-10-3-1-2-4-11-24/h5-9,16H,1-4,10-15H2
InChIKeyMJHDFMGRFMSVKN-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.21
Rot. Bonds3

About [5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 109194519) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is [5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID109194519
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name[5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESO=C(c1ccc(N2CCCCCC2)cn1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H26N6O/c27-19(25-12-14-26(15-13-25)20-21-8-5-9-22-20)18-7-6-17(16-23-18)24-10-3-1-2-4-11-24/h5-9,16H,1-4,10-15H2
InChIKeyMJHDFMGRFMSVKN-UHFFFAOYSA-N
XLogP2.21
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

azepan-1-yl-(5-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 109182048
[5-(4-phenylpiperazin-1-yl)-2-pyridinyl]-piperidin-1-ylmethanone
CID 109182571
(4-pyrimidin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295154
[6-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-3-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4155185
N-cyclohexyl-5-(4-pyrimidin-2-ylpiperazin-1-yl)pyridine-2-carboxamide
CID 109182962
piperidin-1-yl-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methanone
CID 109081080
4-[5-(4-pyridin-2-ylpiperazin-1-yl)pyridine-2-carbonyl]piperazine-1-carbaldehyde
CID 109186951
[5-(4-pyrimidin-2-ylpiperazin-1-yl)pyrazin-2-yl]-pyrrolidin-1-ylmethanone
CID 109273565
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-ylpyrimidin-4-yl)methanone
CID 109297509
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109055810
azepan-1-yl-[5-(4-piperidin-1-ylanilino)-2-pyridinyl]methanone
CID 109196821
(1-methylpyrazol-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4770499

Frequently Asked Questions

What is the IUPAC name of [5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 109194519) is [5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is O=C(c1ccc(N2CCCCCC2)cn1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of [5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is MJHDFMGRFMSVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c27-19(25-12-14-26(15-13-25)20-21-8-5-9-22-20)18-7-6-17(16-23-18)24-10-3-1-2-4-11-24/h5-9,16H,1-4,10-15H2.
What are the key properties of [5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 366.47 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azepan-1-yl)-2-pyridinyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 109194519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).