N-[3-[[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]propyl]-2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide

C38H41N9O4S — CID 162374414

About N-[3-[[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]propyl]-2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide

N-[3-[[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]propyl]-2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 162374414) has the molecular formula C38H41N9O4S and a molecular weight of 719.87 g/mol. Its IUPAC name is N-[3-[[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]propyl]-2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]propyl]-2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide
• PubChem CID: 162374414
• Molecular Formula: C38H41N9O4S
• Molecular Weight: 719.87 g/mol
• Exact Mass: 719.30
• IUPAC Name: N-[3-[[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]propyl]-2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide
• SMILES: CC(=O)N1c2ccc(-c3ccc(C(=O)NCCCNC(=O)c4sc5c(N6CCOCC6)nc(-c6cnc(N)nc6)nc5c4C)cc3)cc2CC[C@@H]1C
• InChI: InChI=1S/C38H41N9O4S/c1-22-5-6-28-19-27(11-12-30(28)47(22)24(3)48)25-7-9-26(10-8-25)36(49)40-13-4-14-41-37(50)32-23(2)31-33(52-32)35(46-15-17-51-18-16-46)45-34(44-31)29-20-42-38(39)43-21-29/h7-12,19-22H,4-6,13-18H2,1-3H3,(H,40,49)(H,41,50)(H2,39,42,43)/t22-/m0/s1
• InChIKey: PQIHXSURUTYZFG-QFIPXVFZSA-N
• XLogP: 4.78
• TPSA: 168.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.87
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]propyl]-2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[3-[[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]propyl]-2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide (CID 162374414) is N-[3-[[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]propyl]-2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[3-[[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]propyl]-2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[3-[[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]propyl]-2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide is CC(=O)N1c2ccc(-c3ccc(C(=O)NCCCNC(=O)c4sc5c(N6CCOCC6)nc(-c6cnc(N)nc6)nc5c4C)cc3)cc2CC[C@@H]1C.

What is the InChIKey of N-[3-[[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]propyl]-2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide?

The InChIKey is PQIHXSURUTYZFG-QFIPXVFZSA-N. The full InChI is InChI=1S/C38H41N9O4S/c1-22-5-6-28-19-27(11-12-30(28)47(22)24(3)48)25-7-9-26(10-8-25)36(49)40-13-4-14-41-37(50)32-23(2)31-33(52-32)35(46-15-17-51-18-16-46)45-34(44-31)29-20-42-38(39)43-21-29/h7-12,19-22H,4-6,13-18H2,1-3H3,(H,40,49)(H,41,50)(H2,39,42,43)/t22-/m0/s1.

What are the key properties of N-[3-[[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]propyl]-2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide?

N-[3-[[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]propyl]-2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 719.87 g/mol, XLogP of 4.78, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[(2S)-1-acetyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoyl]amino]propyl]-2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 162374414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).