N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C25H24ClFN6O3 — CID 123286514

About N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 123286514) has the molecular formula C25H24ClFN6O3 and a molecular weight of 510.96 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 123286514
• Molecular Formula: C25H24ClFN6O3
• Molecular Weight: 510.96 g/mol
• Exact Mass: 510.16
• IUPAC Name: N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: O=C1CCc2cc(Nc3ncc4c(n3)CN(C(=O)NC(CO)c3ccc(F)c(Cl)c3)CC4)ccc2N1
• InChI: InChI=1S/C25H24ClFN6O3/c26-18-10-15(1-4-19(18)27)22(13-34)32-25(36)33-8-7-16-11-28-24(31-21(16)12-33)29-17-3-5-20-14(9-17)2-6-23(35)30-20/h1,3-5,9-11,22,34H,2,6-8,12-13H2,(H,30,35)(H,32,36)(H,28,29,31)
• InChIKey: KPSHNDMMKFNPHU-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.96
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 123286514) is N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is O=C1CCc2cc(Nc3ncc4c(n3)CN(C(=O)NC(CO)c3ccc(F)c(Cl)c3)CC4)ccc2N1.

What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The InChIKey is KPSHNDMMKFNPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O3/c26-18-10-15(1-4-19(18)27)22(13-34)32-25(36)33-8-7-16-11-28-24(31-21(16)12-33)29-17-3-5-20-14(9-17)2-6-23(35)30-20/h1,3-5,9-11,22,34H,2,6-8,12-13H2,(H,30,35)(H,32,36)(H,28,29,31).

What are the key properties of N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 510.96 g/mol, XLogP of 3.70, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 123286514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).