[4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate

C30H36F3N5O4 — CID 167197061

About [4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate

[4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate (PubChem CID 167197061) has the molecular formula C30H36F3N5O4 and a molecular weight of 587.64 g/mol. Its IUPAC name is [4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate
• PubChem CID: 167197061
• Molecular Formula: C30H36F3N5O4
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.27
• IUPAC Name: [4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)C4CCCO4)c3F)c2cc1OC(=O)N1CCN(C)CC1C
• InChI: InChI=1S/C30H36F3N5O4/c1-17-16-37(4)11-12-38(17)29(39)42-25-14-21-23(15-24(25)40-5)35-19(3)36-28(21)34-18(2)20-8-6-9-22(27(20)31)30(32,33)26-10-7-13-41-26/h6,8-9,14-15,17-18,26H,7,10-13,16H2,1-5H3,(H,34,35,36)/t17?,18-,26?/m1/s1
• InChIKey: BESWUUHCPWRHKT-WYVJCVMXSA-N
• XLogP: 5.66
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate?

The IUPAC name of [4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate (CID 167197061) is [4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for [4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate?

The canonical SMILES for [4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)C4CCCO4)c3F)c2cc1OC(=O)N1CCN(C)CC1C.

What is the InChIKey of [4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate?

The InChIKey is BESWUUHCPWRHKT-WYVJCVMXSA-N. The full InChI is InChI=1S/C30H36F3N5O4/c1-17-16-37(4)11-12-38(17)29(39)42-25-14-21-23(15-24(25)40-5)35-19(3)36-28(21)34-18(2)20-8-6-9-22(27(20)31)30(32,33)26-10-7-13-41-26/h6,8-9,14-15,17-18,26H,7,10-13,16H2,1-5H3,(H,34,35,36)/t17?,18-,26?/m1/s1.

What are the key properties of [4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate?

[4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate has a molecular weight of 587.64 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(1R)-1-[3-[difluoro(oxolan-2-yl)methyl]-2-fluorophenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl] 2,4-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 167197061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).