N-[(1S)-2-acetamido-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C21H26ClFN6O2 — CID 118369657

About N-[(1S)-2-acetamido-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1S)-2-acetamido-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118369657) has the molecular formula C21H26ClFN6O2 and a molecular weight of 448.93 g/mol. Its IUPAC name is N-[(1S)-2-acetamido-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-acetamido-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 118369657
• Molecular Formula: C21H26ClFN6O2
• Molecular Weight: 448.93 g/mol
• Exact Mass: 448.18
• IUPAC Name: N-[(1S)-2-acetamido-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: CC(=O)NC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1
• InChI: InChI=1S/C21H26ClFN6O2/c1-12(2)26-20-25-9-15-6-7-29(11-19(15)27-20)21(31)28-18(10-24-13(3)30)14-4-5-17(23)16(22)8-14/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3,(H,24,30)(H,28,31)(H,25,26,27)/t18-/m1/s1
• InChIKey: XFXIZHLUMMNGAH-GOSISDBHSA-N
• XLogP: 3.03
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.93
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-2-acetamido-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118369657) is N-[(1S)-2-acetamido-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

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

The canonical SMILES for N-[(1S)-2-acetamido-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(=O)NC[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1.

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

The InChIKey is XFXIZHLUMMNGAH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26ClFN6O2/c1-12(2)26-20-25-9-15-6-7-29(11-19(15)27-20)21(31)28-18(10-24-13(3)30)14-4-5-17(23)16(22)8-14/h4-5,8-9,12,18H,6-7,10-11H2,1-3H3,(H,24,30)(H,28,31)(H,25,26,27)/t18-/m1/s1.

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

N-[(1S)-2-acetamido-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 448.93 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-acetamido-1-(3-chloro-4-fluorophenyl)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118369657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).