2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile

C27H25ClN6O — CID 162075477

IUPAC2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile
SMILESCC(Nc1cc(=O)n(C)c2ccc(Cc3ccnc(Cl)c3C#N)cc12)c1ncc(C2CCC2)cn1
InChIInChI=1S/C27H25ClN6O/c1-16(27-31-14-20(15-32-27)18-4-3-5-18)33-23-12-25(35)34(2)24-7-6-17(11-21(23)24)10-19-8-9-30-26(28)22(19)13-29/h6-9,11-12,14-16,18,33H,3-5,10H2,1-2H3
InChIKeyZBQNAHKSPHTBKJ-UHFFFAOYSA-N
MW484.99 g/mol
LogP5.28
Rot. Bonds6

About 2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile

2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile (PubChem CID 162075477) has the molecular formula C27H25ClN6O and a molecular weight of 484.99 g/mol. Its IUPAC name is 2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile
PubChem CID162075477
Molecular FormulaC27H25ClN6O
Molecular Weight484.99 g/mol
Exact Mass484.18
IUPAC Name2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile
SMILESCC(Nc1cc(=O)n(C)c2ccc(Cc3ccnc(Cl)c3C#N)cc12)c1ncc(C2CCC2)cn1
InChIInChI=1S/C27H25ClN6O/c1-16(27-31-14-20(15-32-27)18-4-3-5-18)33-23-12-25(35)34(2)24-7-6-17(11-21(23)24)10-19-8-9-30-26(28)22(19)13-29/h6-9,11-12,14-16,18,33H,3-5,10H2,1-2H3
InChIKeyZBQNAHKSPHTBKJ-UHFFFAOYSA-N
XLogP5.28
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-6-(hydroxyamino)-1-methylquinolin-2-one
CID 142478221
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
4-[[1-benzyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]methyl]-6-chloro-5-cyanopyridine-2-carboxylic acid
CID 159405380
2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
CID 142478325
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-[[5-[[(1R)-1-cyclopropylethyl]amino]-8-methyl-7-oxo-1,8-naphthyridin-3-yl]amino]pyridine-3-carbonitrile
CID 135386733
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
2-chloro-4-[[1-methyl-2-oxo-4-(1-pyridin-2-ylethylamino)quinolin-8-yl]amino]pyridine-3-carbonitrile
CID 174161167
9-[5-chloro-4-[[1-methyl-2-oxo-4-(1-pyrimidin-2-ylethylamino)quinolin-6-yl]amino]pyrimidin-2-yl]-2-methyl-2,9-diazaspiro[5.5]undecan-1-one
CID 135385349
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
6-amino-1-methyl-4-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylamino]quinolin-2-one
CID 142478286
1-methyl-4-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethylamino]-6-nitroquinolin-2-one
CID 156564927

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile (CID 162075477) is 2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile is CC(Nc1cc(=O)n(C)c2ccc(Cc3ccnc(Cl)c3C#N)cc12)c1ncc(C2CCC2)cn1.
What is the InChIKey of 2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is ZBQNAHKSPHTBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN6O/c1-16(27-31-14-20(15-32-27)18-4-3-5-18)33-23-12-25(35)34(2)24-7-6-17(11-21(23)24)10-19-8-9-30-26(28)22(19)13-29/h6-9,11-12,14-16,18,33H,3-5,10H2,1-2H3.
What are the key properties of 2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile?
2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 484.99 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-[1-(5-cyclobutylpyrimidin-2-yl)ethylamino]-1-methyl-2-oxoquinolin-6-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 162075477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).