4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile

C21H19ClN6O2 — CID 146189132

IUPAC4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile
SMILESCC1c2c(c(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)C(=O)NCC1N
InChIInChI=1S/C21H19ClN6O2/c1-10-14(24)9-26-20(29)18-17(10)12-7-11(3-4-16(12)28(2)21(18)30)27-15-5-6-25-19(22)13(15)8-23/h3-7,10,14H,9,24H2,1-2H3,(H,25,27)(H,26,29)
InChIKeyFFGKJTIHKWSVNY-UHFFFAOYSA-N
MW422.88 g/mol
LogP2.38
Rot. Bonds2

About 4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile

4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile (PubChem CID 146189132) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile
PubChem CID146189132
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile
SMILESCC1c2c(c(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)C(=O)NCC1N
InChIInChI=1S/C21H19ClN6O2/c1-10-14(24)9-26-20(29)18-17(10)12-7-11(3-4-16(12)28(2)21(18)30)27-15-5-6-25-19(22)13(15)8-23/h3-7,10,14H,9,24H2,1-2H3,(H,25,27)(H,26,29)
InChIKeyFFGKJTIHKWSVNY-UHFFFAOYSA-N
XLogP2.38
TPSA125.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
CID 142478325
2-chloro-4-[[(2S)-2-cyclopropyl-7-methyl-5,6-dioxo-2,3-dihydro-1H-[1,4]oxazepino[6,5-c]quinolin-10-yl]amino]pyridine-3-carbonitrile
CID 146171999
2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 142478275
2-chloro-4-[[3-[(4-cyanooxan-4-yl)methyl]-1-methyl-2-oxobenzimidazol-5-yl]amino]pyridine-3-carbonitrile
CID 153408817
2-chloro-4-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile
CID 135386733
2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 135385337
(2R)-2-cyclopropyl-10-[(2,3-dichloro-4-pyridinyl)amino]-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c]quinolin-6-one
CID 146191441
(2S)-4-[6-[(2-chloro-3-cyano-4-pyridinyl)amino]-3-methyl-2-oxobenzimidazol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 135386661
2-chloro-4-[[4-[2-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-2-yl]propan-2-ylamino]-1-methyl-2-oxoquinolin-8-yl]amino]pyridine-3-carbonitrile
CID 174161177
N-[5-[(2-chloro-3-cyano-4-pyridinyl)amino]-2-(dimethylamino)phenyl]-N-methylformamide
CID 142478642
5-[(3-amino-2-chloro-4-pyridinyl)amino]-3-(3-hydroxy-3,4-dimethylpentyl)-1-methylbenzimidazol-2-one
CID 142478603
2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile
CID 160576605

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile?
The IUPAC name of 4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile (CID 146189132) is 4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile.
What is the SMILES notation for 4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile?
The canonical SMILES for 4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile is CC1c2c(c(=O)n(C)c3ccc(Nc4ccnc(Cl)c4C#N)cc23)C(=O)NCC1N.
What is the InChIKey of 4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile?
The InChIKey is FFGKJTIHKWSVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-10-14(24)9-26-20(29)18-17(10)12-7-11(3-4-16(12)28(2)21(18)30)27-15-5-6-25-19(22)13(15)8-23/h3-7,10,14H,9,24H2,1-2H3,(H,25,27)(H,26,29).
What are the key properties of 4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile?
4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile has a molecular weight of 422.88 g/mol, XLogP of 2.38, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1,7-dimethyl-5,6-dioxo-1,2,3,4-tetrahydroazepino[3,4-c]quinolin-10-yl)amino]-2-chloropyridine-3-carbonitrile is sourced from PubChem (CID 146189132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).