N-[3-[4-amino-2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-chloropyridine-4-carboxamide

C27H23ClN6O4S — CID 53238654

About N-[3-[4-amino-2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-chloropyridine-4-carboxamide

N-[3-[4-amino-2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-chloropyridine-4-carboxamide (PubChem CID 53238654) has the molecular formula C27H23ClN6O4S and a molecular weight of 563.04 g/mol. Its IUPAC name is N-[3-[4-amino-2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-chloropyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-amino-2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-chloropyridine-4-carboxamide
• PubChem CID: 53238654
• Molecular Formula: C27H23ClN6O4S
• Molecular Weight: 563.04 g/mol
• Exact Mass: 562.12
• IUPAC Name: N-[3-[4-amino-2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-chloropyridine-4-carboxamide
• SMILES: COc1cc(Nc2nc(N)c3scc(-c4cccc(NC(=O)c5ccnc(Cl)c5)c4)c3n2)cc(OC)c1OC
• InChI: InChI=1S/C27H23ClN6O4S/c1-36-19-11-17(12-20(37-2)23(19)38-3)32-27-33-22-18(13-39-24(22)25(29)34-27)14-5-4-6-16(9-14)31-26(35)15-7-8-30-21(28)10-15/h4-13H,1-3H3,(H,31,35)(H3,29,32,33,34)
• InChIKey: FYKGGHYBTNXHGB-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 133.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.04
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-chloropyridine-4-carboxamide?

The IUPAC name of N-[3-[4-amino-2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-chloropyridine-4-carboxamide (CID 53238654) is N-[3-[4-amino-2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-chloropyridine-4-carboxamide.

What is the SMILES notation for N-[3-[4-amino-2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-chloropyridine-4-carboxamide?

The canonical SMILES for N-[3-[4-amino-2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-chloropyridine-4-carboxamide is COc1cc(Nc2nc(N)c3scc(-c4cccc(NC(=O)c5ccnc(Cl)c5)c4)c3n2)cc(OC)c1OC.

What is the InChIKey of N-[3-[4-amino-2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-chloropyridine-4-carboxamide?

The InChIKey is FYKGGHYBTNXHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O4S/c1-36-19-11-17(12-20(37-2)23(19)38-3)32-27-33-22-18(13-39-24(22)25(29)34-27)14-5-4-6-16(9-14)31-26(35)15-7-8-30-21(28)10-15/h4-13H,1-3H3,(H,31,35)(H3,29,32,33,34).

What are the key properties of N-[3-[4-amino-2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-chloropyridine-4-carboxamide?

N-[3-[4-amino-2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-chloropyridine-4-carboxamide has a molecular weight of 563.04 g/mol, XLogP of 6.01, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-amino-2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]phenyl]-2-chloropyridine-4-carboxamide is sourced from PubChem (CID 53238654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).