5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile

C20H26N6O — CID 129339812

IUPAC5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCN(C)c1ccc(N[C@H]2CCCN(C(=O)c3cc(C#N)cn3C)CC2)cn1
InChIInChI=1S/C20H26N6O/c1-24(2)19-7-6-17(13-22-19)23-16-5-4-9-26(10-8-16)20(27)18-11-15(12-21)14-25(18)3/h6-7,11,13-14,16,23H,4-5,8-10H2,1-3H3/t16-/m0/s1
InChIKeyPBUVWSBYXDAGLQ-INIZCTEOSA-N
MW366.47 g/mol
LogP2.46
Rot. Bonds4

About 5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile

5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile (PubChem CID 129339812) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
PubChem CID129339812
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
SMILESCN(C)c1ccc(N[C@H]2CCCN(C(=O)c3cc(C#N)cn3C)CC2)cn1
InChIInChI=1S/C20H26N6O/c1-24(2)19-7-6-17(13-22-19)23-16-5-4-9-26(10-8-16)20(27)18-11-15(12-21)14-25(18)3/h6-7,11,13-14,16,23H,4-5,8-10H2,1-3H3/t16-/m0/s1
InChIKeyPBUVWSBYXDAGLQ-INIZCTEOSA-N
XLogP2.46
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone
CID 129343902
(4R)-N-cyclopropyl-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129341635
[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 129339460
[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129335831
[4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 129003896
(4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129330609
[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 129339517
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone
CID 124855086
(2R)-1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 129337849
[4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(6-oxaspiro[2.5]octan-2-yl)methanone
CID 129007738
(5S)-5-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 129343667
5-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 137342299

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The IUPAC name of 5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile (CID 129339812) is 5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile.
What is the SMILES notation for 5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The canonical SMILES for 5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile is CN(C)c1ccc(N[C@H]2CCCN(C(=O)c3cc(C#N)cn3C)CC2)cn1.
What is the InChIKey of 5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
The InChIKey is PBUVWSBYXDAGLQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N6O/c1-24(2)19-7-6-17(13-22-19)23-16-5-4-9-26(10-8-16)20(27)18-11-15(12-21)14-25(18)3/h6-7,11,13-14,16,23H,4-5,8-10H2,1-3H3/t16-/m0/s1.
What are the key properties of 5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile?
5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile has a molecular weight of 366.47 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carbonyl]-1-methylpyrrole-3-carbonitrile is sourced from PubChem (CID 129339812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).