1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone

C17H27N5O — CID 171993085

IUPAC1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone
SMILESCc1ccnc(NC2CCN(CC(=O)N3CCCCCC3)C2)n1
InChIInChI=1S/C17H27N5O/c1-14-6-8-18-17(19-14)20-15-7-11-21(12-15)13-16(23)22-9-4-2-3-5-10-22/h6,8,15H,2-5,7,9-13H2,1H3,(H,18,19,20)
InChIKeyLDGVGBMHQFABON-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.67
Rot. Bonds4

About 1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone

1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone (PubChem CID 171993085) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone
PubChem CID171993085
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone
SMILESCc1ccnc(NC2CCN(CC(=O)N3CCCCCC3)C2)n1
InChIInChI=1S/C17H27N5O/c1-14-6-8-18-17(19-14)20-15-7-11-21(12-15)13-16(23)22-9-4-2-3-5-10-22/h6,8,15H,2-5,7,9-13H2,1H3,(H,18,19,20)
InChIKeyLDGVGBMHQFABON-UHFFFAOYSA-N
XLogP1.67
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]-1-piperidin-1-ylethanone
CID 127246548
N-[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidin-2-amine
CID 172891915
2-[3-[[4-(dimethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 171993952
1-(azepan-1-yl)-2-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 95707310
methyl 3-[(4-methylpyrimidin-2-yl)amino]azetidine-1-carboxylate
CID 133385760
N-[1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine
CID 171994115
1-(azepan-1-yl)-2-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119918785
N-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]-4-methylpyrimidin-2-amine
CID 172881651
4-[[3-[(4-methylpyrimidin-2-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 171994900
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 66903088
1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]propan-1-one
CID 66903973
4-(azepan-1-yl)-N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]pyrimidin-2-amine
CID 66903182

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone (CID 171993085) is 1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone is Cc1ccnc(NC2CCN(CC(=O)N3CCCCCC3)C2)n1.
What is the InChIKey of 1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone?
The InChIKey is LDGVGBMHQFABON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-14-6-8-18-17(19-14)20-15-7-11-21(12-15)13-16(23)22-9-4-2-3-5-10-22/h6,8,15H,2-5,7,9-13H2,1H3,(H,18,19,20).
What are the key properties of 1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone?
1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone has a molecular weight of 317.44 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[3-[(4-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 171993085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).