6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid

C21H18ClN5O3 — CID 135385886

IUPAC6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
SMILESCn1c(=O)cc(NCC2CC2)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21
InChIInChI=1S/C21H18ClN5O3/c1-27-18-5-4-12(6-13(18)15(8-19(27)28)24-10-11-2-3-11)25-16-7-17(21(29)30)26-20(22)14(16)9-23/h4-8,11,24H,2-3,10H2,1H3,(H,25,26)(H,29,30)
InChIKeyOYHXEQCKPQBDTG-UHFFFAOYSA-N
MW423.86 g/mol
LogP3.72
Rot. Bonds6

About 6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid

6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (PubChem CID 135385886) has the molecular formula C21H18ClN5O3 and a molecular weight of 423.86 g/mol. Its IUPAC name is 6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
PubChem CID135385886
Molecular FormulaC21H18ClN5O3
Molecular Weight423.86 g/mol
Exact Mass423.11
IUPAC Name6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid
SMILESCn1c(=O)cc(NCC2CC2)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21
InChIInChI=1S/C21H18ClN5O3/c1-27-18-5-4-12(6-13(18)15(8-19(27)28)24-10-11-2-3-11)25-16-7-17(21(29)30)26-20(22)14(16)9-23/h4-8,11,24H,2-3,10H2,1H3,(H,25,26)(H,29,30)
InChIKeyOYHXEQCKPQBDTG-UHFFFAOYSA-N
XLogP3.72
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.86
LogP ≤ 53.72
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 6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid (CID 135385886) is 6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is Cn1c(=O)cc(NCC2CC2)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21.
What is the InChIKey of 6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is OYHXEQCKPQBDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O3/c1-27-18-5-4-12(6-13(18)15(8-19(27)28)24-10-11-2-3-11)25-16-7-17(21(29)30)26-20(22)14(16)9-23/h4-8,11,24H,2-3,10H2,1H3,(H,25,26)(H,29,30).
What are the key properties of 6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid?
6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 423.86 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-cyano-4-[[4-(cyclopropylmethylamino)-1-methyl-2-oxoquinolin-6-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 135385886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).