ethyl 2-[3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxypropyl-methylamino]pyrimidine-5-carboxylate

C32H31F2N7O6S — CID 155666422

About ethyl 2-[3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxypropyl-methylamino]pyrimidine-5-carboxylate

ethyl 2-[3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxypropyl-methylamino]pyrimidine-5-carboxylate (PubChem CID 155666422) has the molecular formula C32H31F2N7O6S and a molecular weight of 679.71 g/mol. Its IUPAC name is ethyl 2-[3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxypropyl-methylamino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxypropyl-methylamino]pyrimidine-5-carboxylate
• PubChem CID: 155666422
• Molecular Formula: C32H31F2N7O6S
• Molecular Weight: 679.71 g/mol
• Exact Mass: 679.20
• IUPAC Name: ethyl 2-[3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxypropyl-methylamino]pyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(N(C)CCCOc2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc3c(C)ncnc23)nc1
• InChI: InChI=1S/C32H31F2N7O6S/c1-5-46-31(42)22-16-36-32(37-17-22)41(3)9-6-10-47-27-13-20(11-24-19(2)38-18-39-29(24)27)21-12-26(30(45-4)35-15-21)40-48(43,44)28-8-7-23(33)14-25(28)34/h7-8,11-18,40H,5-6,9-10H2,1-4H3
• InChIKey: ZYQWKICCZBUHPN-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 158.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.71
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxypropyl-methylamino]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 2-[3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxypropyl-methylamino]pyrimidine-5-carboxylate (CID 155666422) is ethyl 2-[3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxypropyl-methylamino]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 2-[3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxypropyl-methylamino]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 2-[3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxypropyl-methylamino]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(N(C)CCCOc2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc3c(C)ncnc23)nc1.

What is the InChIKey of ethyl 2-[3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxypropyl-methylamino]pyrimidine-5-carboxylate?

The InChIKey is ZYQWKICCZBUHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N7O6S/c1-5-46-31(42)22-16-36-32(37-17-22)41(3)9-6-10-47-27-13-20(11-24-19(2)38-18-39-29(24)27)21-12-26(30(45-4)35-15-21)40-48(43,44)28-8-7-23(33)14-25(28)34/h7-8,11-18,40H,5-6,9-10H2,1-4H3.

What are the key properties of ethyl 2-[3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxypropyl-methylamino]pyrimidine-5-carboxylate?

ethyl 2-[3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxypropyl-methylamino]pyrimidine-5-carboxylate has a molecular weight of 679.71 g/mol, XLogP of 4.96, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxypropyl-methylamino]pyrimidine-5-carboxylate is sourced from PubChem (CID 155666422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).