4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyanopyridine-2-carboxylic acid

C21H20ClN5O3 — CID 135385643

IUPAC4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyanopyridine-2-carboxylic acid
SMILESCn1c(=O)cc(NC(C)(C)C)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21
InChIInChI=1S/C21H20ClN5O3/c1-21(2,3)26-15-9-18(28)27(4)17-6-5-11(7-12(15)17)24-14-8-16(20(29)30)25-19(22)13(14)10-23/h5-9,26H,1-4H3,(H,24,25)(H,29,30)
InChIKeyCCHWFOXBWGDQPL-UHFFFAOYSA-N
MW425.88 g/mol
LogP4.11
Rot. Bonds4

About 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyanopyridine-2-carboxylic acid

4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyanopyridine-2-carboxylic acid (PubChem CID 135385643) has the molecular formula C21H20ClN5O3 and a molecular weight of 425.88 g/mol. Its IUPAC name is 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyanopyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyanopyridine-2-carboxylic acid
PubChem CID135385643
Molecular FormulaC21H20ClN5O3
Molecular Weight425.88 g/mol
Exact Mass425.13
IUPAC Name4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyanopyridine-2-carboxylic acid
SMILESCn1c(=O)cc(NC(C)(C)C)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21
InChIInChI=1S/C21H20ClN5O3/c1-21(2,3)26-15-9-18(28)27(4)17-6-5-11(7-12(15)17)24-14-8-16(20(29)30)25-19(22)13(14)10-23/h5-9,26H,1-4H3,(H,24,25)(H,29,30)
InChIKeyCCHWFOXBWGDQPL-UHFFFAOYSA-N
XLogP4.11
TPSA120.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.88
LogP ≤ 54.11
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-cyanopyridine-2-carboxylic acid?
The IUPAC name of 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyanopyridine-2-carboxylic acid (CID 135385643) is 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyanopyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyanopyridine-2-carboxylic acid?
The canonical SMILES for 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyanopyridine-2-carboxylic acid is Cn1c(=O)cc(NC(C)(C)C)c2cc(Nc3cc(C(=O)O)nc(Cl)c3C#N)ccc21.
What is the InChIKey of 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyanopyridine-2-carboxylic acid?
The InChIKey is CCHWFOXBWGDQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3/c1-21(2,3)26-15-9-18(28)27(4)17-6-5-11(7-12(15)17)24-14-8-16(20(29)30)25-19(22)13(14)10-23/h5-9,26H,1-4H3,(H,24,25)(H,29,30).
What are the key properties of 4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyanopyridine-2-carboxylic acid?
4-[[4-(tert-butylamino)-1-methyl-2-oxoquinolin-6-yl]amino]-6-chloro-5-cyanopyridine-2-carboxylic acid has a molecular weight of 425.88 g/mol, XLogP of 4.11, 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-cyanopyridine-2-carboxylic acid is sourced from PubChem (CID 135385643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).