N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(3-hydroxy-2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C20H24ClFN4O3 — CID 158276749

About N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(3-hydroxy-2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(3-hydroxy-2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 158276749) has the molecular formula C20H24ClFN4O3 and a molecular weight of 422.89 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(3-hydroxy-2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(3-hydroxy-2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 158276749
• Molecular Formula: C20H24ClFN4O3
• Molecular Weight: 422.89 g/mol
• Exact Mass: 422.15
• IUPAC Name: N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(3-hydroxy-2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: CC(CO)Cc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(Cl)c(F)c1)CC2
• InChI: InChI=1S/C20H24ClFN4O3/c1-12(10-27)6-19-23-8-14-4-5-26(9-17(14)24-19)20(29)25-18(11-28)13-2-3-15(21)16(22)7-13/h2-3,7-8,12,18,27-28H,4-6,9-11H2,1H3,(H,25,29)/t12?,18-/m1/s1
• InChIKey: GJRUGARUPSPDMC-VMHBGOFLSA-N
• XLogP: 2.24
• TPSA: 98.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.89
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(3-hydroxy-2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 158276749) is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(3-hydroxy-2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(3-hydroxy-2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(CO)Cc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(Cl)c(F)c1)CC2.

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

The InChIKey is GJRUGARUPSPDMC-VMHBGOFLSA-N. The full InChI is InChI=1S/C20H24ClFN4O3/c1-12(10-27)6-19-23-8-14-4-5-26(9-17(14)24-19)20(29)25-18(11-28)13-2-3-15(21)16(22)7-13/h2-3,7-8,12,18,27-28H,4-6,9-11H2,1H3,(H,25,29)/t12?,18-/m1/s1.

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

N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(3-hydroxy-2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 422.89 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(3-hydroxy-2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 158276749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).