2-[5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide

C28H28F3N5O2 — CID 168867409

About 2-[5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide

2-[5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide (PubChem CID 168867409) has the molecular formula C28H28F3N5O2 and a molecular weight of 523.56 g/mol. Its IUPAC name is 2-[5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide
• PubChem CID: 168867409
• Molecular Formula: C28H28F3N5O2
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.22
• IUPAC Name: 2-[5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide
• SMILES: COc1ncc(-c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)cc1CC(=O)N(C)C
• InChI: InChI=1S/C28H28F3N5O2/c1-15(20-7-6-8-21(25(20)29)26(30)31)33-27-22-12-17(9-10-23(22)34-16(2)35-27)19-11-18(13-24(37)36(3)4)28(38-5)32-14-19/h6-12,14-15,26H,13H2,1-5H3,(H,33,34,35)/t15-/m1/s1
• InChIKey: MHAFXIRANHJAOV-OAHLLOKOSA-N
• XLogP: 5.89
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide?

The IUPAC name of 2-[5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide (CID 168867409) is 2-[5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide is COc1ncc(-c2ccc3nc(C)nc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)cc1CC(=O)N(C)C.

What is the InChIKey of 2-[5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide?

The InChIKey is MHAFXIRANHJAOV-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-15(20-7-6-8-21(25(20)29)26(30)31)33-27-22-12-17(9-10-23(22)34-16(2)35-27)19-11-18(13-24(37)36(3)4)28(38-5)32-14-19/h6-12,14-15,26H,13H2,1-5H3,(H,33,34,35)/t15-/m1/s1.

What are the key properties of 2-[5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide?

2-[5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide has a molecular weight of 523.56 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide is sourced from PubChem (CID 168867409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).