2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile

C22H18ClN7O — CID 135385641

IUPAC2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
SMILESCC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1
InChIInChI=1S/C22H18ClN7O/c1-13(22-26-7-3-8-27-22)28-18-11-20(31)30(2)19-5-4-14(10-15(18)19)29-17-6-9-25-21(23)16(17)12-24/h3-11,13,28H,1-2H3,(H,25,29)
InChIKeyNZWNGZWURJFQPT-UHFFFAOYSA-N
MW431.89 g/mol
LogP4.17
Rot. Bonds5

About 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile (PubChem CID 135385641) has the molecular formula C22H18ClN7O and a molecular weight of 431.89 g/mol. Its IUPAC name is 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
PubChem CID135385641
Molecular FormulaC22H18ClN7O
Molecular Weight431.89 g/mol
Exact Mass431.13
IUPAC Name2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
SMILESCC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1
InChIInChI=1S/C22H18ClN7O/c1-13(22-26-7-3-8-27-22)28-18-11-20(31)30(2)19-5-4-14(10-15(18)19)29-17-6-9-25-21(23)16(17)12-24/h3-11,13,28H,1-2H3,(H,25,29)
InChIKeyNZWNGZWURJFQPT-UHFFFAOYSA-N
XLogP4.17
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Pyrido[2,3-d]pyrimidin-7-one 24
CID 5330351
2-Chloranyl-4-[[4-[2-(5-cyclopropylpyrimidin-2-yl)propan-2-ylamino]-1-methyl-2-oxidanylidene-quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 135385343
2-chloranyl-4-[[1-methyl-2-oxidanylidene-4-[[(1R)-1-pyrimidin-2-ylethyl]amino]quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 135385752
2-Chloranyl-4-[[1-methyl-2-oxidanylidene-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 135385909
(2R)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide
CID 142478375
2,4-diamino-6-[[(1S)-1-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)propyl]amino]pyrimidine-5-carbonitrile
CID 86762831
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(2-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 86762859
2,4-diamino-6-[[(1S)-1-[5-chloro-3-(4-methyl-3-pyridinyl)-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 86762860
(S)-2,4-diamino-6-((1-(5-chloro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl)ethyl)amino)pyrimidine-5-carbonitrile
CID 117738603
N-[3-[[[5-chloro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475667
(2S)-2-[[6-[(2-chloranyl-3-cyano-pyridin-4-yl)amino]-2-oxidanylidene-1H-quinolin-4-yl]amino]-N-methyl-propanamide
CID 162368332
N-[4-[5-methyl-2-[2-methyl-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]cyclohexyl]propanamide
CID 164624240

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile (CID 135385641) is 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile is CC(Nc1cc(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1.
What is the InChIKey of 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?
The InChIKey is NZWNGZWURJFQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O/c1-13(22-26-7-3-8-27-22)28-18-11-20(31)30(2)19-5-4-14(10-15(18)19)29-17-6-9-25-21(23)16(17)12-24/h3-11,13,28H,1-2H3,(H,25,29).
What are the key properties of 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile has a molecular weight of 431.89 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 135385641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).