N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine

C28H33F3N4O4 — CID 175443414

About N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine (PubChem CID 175443414) has the molecular formula C28H33F3N4O4 and a molecular weight of 546.59 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine
• PubChem CID: 175443414
• Molecular Formula: C28H33F3N4O4
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.25
• IUPAC Name: N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(OC3CCOC3)c(OCCN3CCOCC3)cc2n1
• InChI: InChI=1S/C28H33F3N4O4/c1-17(20-4-3-5-21(26(20)29)27(30)31)32-28-22-14-25(39-19-6-10-37-16-19)24(15-23(22)33-18(2)34-28)38-13-9-35-7-11-36-12-8-35/h3-5,14-15,17,19,27H,6-13,16H2,1-2H3,(H,32,33,34)/t17-,19?/m1/s1
• InChIKey: AIALBFBXFUWRAX-DUSLRRAJSA-N
• XLogP: 5.07
• TPSA: 77.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine?

The IUPAC name of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine (CID 175443414) is N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine.

What is the SMILES notation for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine?

The canonical SMILES for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc(OC3CCOC3)c(OCCN3CCOCC3)cc2n1.

What is the InChIKey of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine?

The InChIKey is AIALBFBXFUWRAX-DUSLRRAJSA-N. The full InChI is InChI=1S/C28H33F3N4O4/c1-17(20-4-3-5-21(26(20)29)27(30)31)32-28-22-14-25(39-19-6-10-37-16-19)24(15-23(22)33-18(2)34-28)38-13-9-35-7-11-36-12-8-35/h3-5,14-15,17,19,27H,6-13,16H2,1-2H3,(H,32,33,34)/t17-,19?/m1/s1.

What are the key properties of N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine?

N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine has a molecular weight of 546.59 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-2-methyl-7-(2-morpholin-4-ylethoxy)-6-(oxolan-3-yloxy)quinazolin-4-amine is sourced from PubChem (CID 175443414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).