3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide

C28H40N6O2 — CID 110152850

IUPAC3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
SMILESCN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CCCCN2C(=O)CCCN2CCCCCC2)n1
InChIInChI=1S/C28H40N6O2/c1-32(2)28-30-20-23(21-11-9-12-22(19-21)27(29)36)26(31-28)24-13-5-8-18-34(24)25(35)14-10-17-33-15-6-3-4-7-16-33/h9,11-12,19-20,24H,3-8,10,13-18H2,1-2H3,(H2,29,36)
InChIKeyOBAAFDPLEBMCBT-UHFFFAOYSA-N
MW492.67 g/mol
LogP4.02
Rot. Bonds8

About 3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide

3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide (PubChem CID 110152850) has the molecular formula C28H40N6O2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
PubChem CID110152850
Molecular FormulaC28H40N6O2
Molecular Weight492.67 g/mol
Exact Mass492.32
IUPAC Name3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
SMILESCN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CCCCN2C(=O)CCCN2CCCCCC2)n1
InChIInChI=1S/C28H40N6O2/c1-32(2)28-30-20-23(21-11-9-12-22(19-21)27(29)36)26(31-28)24-13-5-8-18-34(24)25(35)14-10-17-33-15-6-3-4-7-16-33/h9,11-12,19-20,24H,3-8,10,13-18H2,1-2H3,(H2,29,36)
InChIKeyOBAAFDPLEBMCBT-UHFFFAOYSA-N
XLogP4.02
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-(dimethylamino)-4-[(2R)-1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]piperidin-2-yl]pyrimidin-5-yl]benzamide
CID 124990633
3-[2-(dimethylamino)-4-[1-[(4-fluorophenyl)methyl]piperidin-2-yl]pyrimidin-5-yl]benzamide
CID 110266291
3-[4-[1-(cyclohexylmethyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 92618269
1-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]pyrrolidin-1-yl]-3-morpholin-4-ylpropan-1-one
CID 92616414
3-[4-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 92618231
2-cyclohexyl-1-[2-[2-(dimethylamino)-5-(3-methoxyphenyl)pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 110266059
3-[4-[(2S)-2-[2-(dimethylamino)-5-phenylpyrimidin-4-yl]pyrrolidin-1-yl]-4-oxobutyl]imidazolidine-2,4-dione
CID 92616416
N-[3-[(2S)-2-[5-(3-chlorophenyl)-2-(dimethylamino)pyrimidin-4-yl]piperidin-1-yl]-3-oxopropyl]pyridine-3-carboxamide
CID 124966871
3-[2-(dimethylamino)-4-[(2R)-1-[2-[(1,3-dimethylpyrazol-4-yl)amino]-2-oxoethyl]piperidin-2-yl]pyrimidin-5-yl]benzamide
CID 124973284
3-[4-[1-(3-chloropropanoyl)piperidin-4-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide
CID 175656077
3-[2-(dimethylamino)-4-[1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]piperidin-2-yl]pyrimidin-5-yl]benzamide
CID 110122693
1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one
CID 124941489

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide?
The IUPAC name of 3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide (CID 110152850) is 3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide?
The canonical SMILES for 3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide is CN(C)c1ncc(-c2cccc(C(N)=O)c2)c(C2CCCCN2C(=O)CCCN2CCCCCC2)n1.
What is the InChIKey of 3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide?
The InChIKey is OBAAFDPLEBMCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N6O2/c1-32(2)28-30-20-23(21-11-9-12-22(19-21)27(29)36)26(31-28)24-13-5-8-18-34(24)25(35)14-10-17-33-15-6-3-4-7-16-33/h9,11-12,19-20,24H,3-8,10,13-18H2,1-2H3,(H2,29,36).
What are the key properties of 3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide?
3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide has a molecular weight of 492.67 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[4-(azepan-1-yl)butanoyl]piperidin-2-yl]-2-(dimethylamino)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 110152850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).