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

C25H20ClN9O — CID 142478275

IUPAC2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile
SMILESCC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncc(-c2cn[nH]c2)cn1
InChIInChI=1S/C25H20ClN9O/c1-14(25-29-10-15(11-30-25)16-12-31-32-13-16)33-21-8-23(36)35(2)22-4-3-17(7-18(21)22)34-20-5-6-28-24(26)19(20)9-27/h3-8,10-14,33H,1-2H3,(H,28,34)(H,31,32)
InChIKeyYHYHSXMMGKTTFF-UHFFFAOYSA-N
MW497.95 g/mol
LogP4.56
Rot. Bonds6

About 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

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 (PubChem CID 142478275) has the molecular formula C25H20ClN9O and a molecular weight of 497.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile
PubChem CID142478275
Molecular FormulaC25H20ClN9O
Molecular Weight497.95 g/mol
Exact Mass497.15
IUPAC Name2-chloro-4-[[1-methyl-2-oxo-4-[1-[5-(1H-pyrazol-4-yl)pyrimidin-2-yl]ethylamino]quinolin-6-yl]amino]pyridine-3-carbonitrile
SMILESCC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncc(-c2cn[nH]c2)cn1
InChIInChI=1S/C25H20ClN9O/c1-14(25-29-10-15(11-30-25)16-12-31-32-13-16)33-21-8-23(36)35(2)22-4-3-17(7-18(21)22)34-20-5-6-28-24(26)19(20)9-27/h3-8,10-14,33H,1-2H3,(H,28,34)(H,31,32)
InChIKeyYHYHSXMMGKTTFF-UHFFFAOYSA-N
XLogP4.56
TPSA137.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.95
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[1-(2-hydroxyethyl)-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 135385337
2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
CID 142478325
2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile
CID 162075477
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-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile
CID 174161167
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
4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-6-(hydroxyamino)-1-methylquinolin-2-one
CID 142478221
2-chloro-4-[[4-(ethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-propanoylpyridine-3-carbonitrile
CID 160576605
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
6-[[5-chloro-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]amino]-1-methyl-4-(1-pyrimidin-2-ylethylamino)quinolin-2-one
CID 135386592
6-[[5-chloro-2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)pyrimidin-4-yl]amino]-1-methyl-4-[[(1S)-1-pyrimidin-2-ylethyl]amino]quinolin-2-one
CID 156571026
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncc(-c2cn[nH]c2)cn1.
What is the InChIKey of 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?
The InChIKey is YHYHSXMMGKTTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN9O/c1-14(25-29-10-15(11-30-25)16-12-31-32-13-16)33-21-8-23(36)35(2)22-4-3-17(7-18(21)22)34-20-5-6-28-24(26)19(20)9-27/h3-8,10-14,33H,1-2H3,(H,28,34)(H,31,32).
What are the key properties of 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?
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 has a molecular weight of 497.95 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142478275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).