N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide

C24H16ClFN6O2 — CID 169281132

IUPACN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1nccc2c(=O)[nH]cnc12
InChIInChI=1S/C24H16ClFN6O2/c1-12-5-6-14-13(7-10-28-22(14)31-17-4-2-3-16(25)18(17)26)19(12)32-24(34)21-20-15(8-9-27-21)23(33)30-11-29-20/h2-11H,1H3,(H,28,31)(H,32,34)(H,29,30,33)
InChIKeyHLNQKNBPBNQBDL-UHFFFAOYSA-N
MW474.88 g/mol
LogP4.96
Rot. Bonds4

About N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide

N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide (PubChem CID 169281132) has the molecular formula C24H16ClFN6O2 and a molecular weight of 474.88 g/mol. Its IUPAC name is N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide
PubChem CID169281132
Molecular FormulaC24H16ClFN6O2
Molecular Weight474.88 g/mol
Exact Mass474.10
IUPAC NameN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide
SMILESCc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1nccc2c(=O)[nH]cnc12
InChIInChI=1S/C24H16ClFN6O2/c1-12-5-6-14-13(7-10-28-22(14)31-17-4-2-3-16(25)18(17)26)19(12)32-24(34)21-20-15(8-9-27-21)23(33)30-11-29-20/h2-11H,1H3,(H,28,31)(H,32,34)(H,29,30,33)
InChIKeyHLNQKNBPBNQBDL-UHFFFAOYSA-N
XLogP4.96
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.88
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide?
The IUPAC name of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide (CID 169281132) is N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide?
The canonical SMILES for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide is Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1nccc2c(=O)[nH]cnc12.
What is the InChIKey of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide?
The InChIKey is HLNQKNBPBNQBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClFN6O2/c1-12-5-6-14-13(7-10-28-22(14)31-17-4-2-3-16(25)18(17)26)19(12)32-24(34)21-20-15(8-9-27-21)23(33)30-11-29-20/h2-11H,1H3,(H,28,31)(H,32,34)(H,29,30,33).
What are the key properties of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide?
N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide has a molecular weight of 474.88 g/mol, XLogP of 4.96, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide is sourced from PubChem (CID 169281132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).