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

C21H28ClFN6O2 — CID 90645272

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-hydroxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 90645272) has the molecular formula C21H28ClFN6O2 and a molecular weight of 450.95 g/mol. Its IUPAC name is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-hydroxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-hydroxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• PubChem CID: 90645272
• Molecular Formula: C21H28ClFN6O2
• Molecular Weight: 450.95 g/mol
• Exact Mass: 450.19
• IUPAC Name: N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-hydroxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
• SMILES: CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNCCO)c1ccc(F)c(Cl)c1)CC2
• InChI: InChI=1S/C21H28ClFN6O2/c1-13(2)26-20-25-10-15-5-7-29(12-19(15)27-20)21(31)28-18(11-24-6-8-30)14-3-4-17(23)16(22)9-14/h3-4,9-10,13,18,24,30H,5-8,11-12H2,1-2H3,(H,28,31)(H,25,26,27)/t18-/m1/s1
• InChIKey: XMLADQRYVGCROP-GOSISDBHSA-N
• XLogP: 2.48
• TPSA: 102.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.95
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-hydroxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 90645272) is N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-hydroxyethylamino)ethyl]-2-(propan-2-ylamino)-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-(2-hydroxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-hydroxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Nc1ncc2c(n1)CN(C(=O)N[C@H](CNCCO)c1ccc(F)c(Cl)c1)CC2.

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

The InChIKey is XMLADQRYVGCROP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28ClFN6O2/c1-13(2)26-20-25-10-15-5-7-29(12-19(15)27-20)21(31)28-18(11-24-6-8-30)14-3-4-17(23)16(22)9-14/h3-4,9-10,13,18,24,30H,5-8,11-12H2,1-2H3,(H,28,31)(H,25,26,27)/t18-/m1/s1.

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

N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-hydroxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 450.95 g/mol, XLogP of 2.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-(2-hydroxyethylamino)ethyl]-2-(propan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 90645272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).