4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide

C22H23ClN6O2 — CID 135385589

IUPAC4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Nc2ccc3c(c2)c(NC(C)(C)C)cc(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C22H23ClN6O2/c1-22(2,3)28-16-10-19(30)29(5)18-7-6-12(8-13(16)18)26-15-9-17(21(31)25-4)27-20(23)14(15)11-24/h6-10,28H,1-5H3,(H,25,31)(H,26,27)
InChIKeyQRXKTUIBAHCLDV-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.77
Rot. Bonds4

About 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide

4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide (PubChem CID 135385589) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide
PubChem CID135385589
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Nc2ccc3c(c2)c(NC(C)(C)C)cc(=O)n3C)c(C#N)c(Cl)n1
InChIInChI=1S/C22H23ClN6O2/c1-22(2,3)28-16-10-19(30)29(5)18-7-6-12(8-13(16)18)26-15-9-17(21(31)25-4)27-20(23)14(15)11-24/h6-10,28H,1-5H3,(H,25,31)(H,26,27)
InChIKeyQRXKTUIBAHCLDV-UHFFFAOYSA-N
XLogP3.77
TPSA111.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide (CID 135385589) is 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Nc2ccc3c(c2)c(NC(C)(C)C)cc(=O)n3C)c(C#N)c(Cl)n1.
What is the InChIKey of 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide?
The InChIKey is QRXKTUIBAHCLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O2/c1-22(2,3)28-16-10-19(30)29(5)18-7-6-12(8-13(16)18)26-15-9-17(21(31)25-4)27-20(23)14(15)11-24/h6-10,28H,1-5H3,(H,25,31)(H,26,27).
What are the key properties of 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide?
4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide has a molecular weight of 438.92 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyano-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 135385589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).