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

C21H22ClFN6O3 — CID 90645282

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 90645282) has the molecular formula C21H22ClFN6O3 and a molecular weight of 460.90 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 90645282
• Molecular Formula: C21H22ClFN6O3
• Molecular Weight: 460.90 g/mol
• Exact Mass: 460.14
• IUPAC Name: N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: Cc1noc(C)c1Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2
• InChI: InChI=1S/C21H22ClFN6O3/c1-11-19(12(2)32-28-11)27-20-24-8-14-5-6-29(9-17(14)25-20)21(31)26-18(10-30)13-3-4-16(23)15(22)7-13/h3-4,7-8,18,30H,5-6,9-10H2,1-2H3,(H,26,31)(H,24,25,27)/t18-/m1/s1
• InChIKey: UWAKJZZVCFOXJQ-GOSISDBHSA-N
• XLogP: 3.42
• TPSA: 116.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.90
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 90645282) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is Cc1noc(C)c1Nc1ncc2c(n1)CN(C(=O)N[C@H](CO)c1ccc(F)c(Cl)c1)CC2.

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

The InChIKey is UWAKJZZVCFOXJQ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClFN6O3/c1-11-19(12(2)32-28-11)27-20-24-8-14-5-6-29(9-17(14)25-20)21(31)26-18(10-30)13-3-4-16(23)15(22)7-13/h3-4,7-8,18,30H,5-6,9-10H2,1-2H3,(H,26,31)(H,24,25,27)/t18-/m1/s1.

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 460.90 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90645282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).