2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile

C20H18ClN5O — CID 142478325

IUPAC2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
SMILESCn1c(=O)cc(NC2CCC2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIInChI=1S/C20H18ClN5O/c1-26-18-6-5-13(25-16-7-8-23-20(21)15(16)11-22)9-14(18)17(10-19(26)27)24-12-3-2-4-12/h5-10,12,24H,2-4H2,1H3,(H,23,25)
InChIKeyMQMZCCKWOZJPPS-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.17
Rot. Bonds4

About 2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile

2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile (PubChem CID 142478325) has the molecular formula C20H18ClN5O and a molecular weight of 379.85 g/mol. Its IUPAC name is 2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
PubChem CID142478325
Molecular FormulaC20H18ClN5O
Molecular Weight379.85 g/mol
Exact Mass379.12
IUPAC Name2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile
SMILESCn1c(=O)cc(NC2CCC2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21
InChIInChI=1S/C20H18ClN5O/c1-26-18-6-5-13(25-16-7-8-23-20(21)15(16)11-22)9-14(18)17(10-19(26)27)24-12-3-2-4-12/h5-10,12,24H,2-4H2,1H3,(H,23,25)
InChIKeyMQMZCCKWOZJPPS-UHFFFAOYSA-N
XLogP4.17
TPSA82.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile (CID 142478325) is 2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile is Cn1c(=O)cc(NC2CCC2)c2cc(Nc3ccnc(Cl)c3C#N)ccc21.
What is the InChIKey of 2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?
The InChIKey is MQMZCCKWOZJPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O/c1-26-18-6-5-13(25-16-7-8-23-20(21)15(16)11-22)9-14(18)17(10-19(26)27)24-12-3-2-4-12/h5-10,12,24H,2-4H2,1H3,(H,23,25).
What are the key properties of 2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile?
2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile has a molecular weight of 379.85 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(cyclobutylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 142478325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).