6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid

C24H20ClN7O3 — CID 135385482

IUPAC6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid
SMILESCn1c(=O)cc(NC(C)(C)c2ncccn2)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21
InChIInChI=1S/C24H20ClN7O3/c1-24(2,23-27-7-4-8-28-23)31-17-11-20(33)32(3)19-6-5-13(9-14(17)19)29-16-10-18(22(34)35)30-21(25)15(16)12-26/h4-11,31H,1-3H3,(H,29,30)(H,34,35)
InChIKeyMTKPHNIBDQDOTC-UHFFFAOYSA-N
MW489.92 g/mol
LogP4.04
Rot. Bonds6

About 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid

6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid (PubChem CID 135385482) has the molecular formula C24H20ClN7O3 and a molecular weight of 489.92 g/mol. Its IUPAC name is 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid
PubChem CID135385482
Molecular FormulaC24H20ClN7O3
Molecular Weight489.92 g/mol
Exact Mass489.13
IUPAC Name6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid
SMILESCn1c(=O)cc(NC(C)(C)c2ncccn2)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21
InChIInChI=1S/C24H20ClN7O3/c1-24(2,23-27-7-4-8-28-23)31-17-11-20(33)32(3)19-6-5-13(9-14(17)19)29-16-10-18(22(34)35)30-21(25)15(16)12-26/h4-11,31H,1-3H3,(H,29,30)(H,34,35)
InChIKeyMTKPHNIBDQDOTC-UHFFFAOYSA-N
XLogP4.04
TPSA145.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid (CID 135385482) is 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid is Cn1c(=O)cc(NC(C)(C)c2ncccn2)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21.
What is the InChIKey of 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid?
The InChIKey is MTKPHNIBDQDOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O3/c1-24(2,23-27-7-4-8-28-23)31-17-11-20(33)32(3)19-6-5-13(9-14(17)19)29-16-10-18(22(34)35)30-21(25)15(16)12-26/h4-11,31H,1-3H3,(H,29,30)(H,34,35).
What are the key properties of 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid?
6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid has a molecular weight of 489.92 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-cyano-4-[[1-methyl-2-oxo-4-(2-pyrimidin-2-ylpropan-2-ylamino)quinolin-6-yl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 135385482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).