2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol

C25H26F5N3O4 — CID 170146064

About 2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol

2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol (PubChem CID 170146064) has the molecular formula C25H26F5N3O4 and a molecular weight of 527.49 g/mol. Its IUPAC name is 2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol.

Molecular Properties

• Compound Name: 2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol
• PubChem CID: 170146064
• Molecular Formula: C25H26F5N3O4
• Molecular Weight: 527.49 g/mol
• Exact Mass: 527.18
• IUPAC Name: 2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol
• SMILES: COCC1(COc2cc3c(NCc4cccc(C(F)C(O)F)c4F)nc(C)nc3cc2OC)CC1(F)F
• InChI: InChI=1S/C25H26F5N3O4/c1-13-32-17-8-18(36-3)19(37-12-24(11-35-2)10-25(24,29)30)7-16(17)23(33-13)31-9-14-5-4-6-15(20(14)26)21(27)22(28)34/h4-8,21-22,34H,9-12H2,1-3H3,(H,31,32,33)
• InChIKey: ILEMJEIZJGDHTI-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 85.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.49
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol?

The IUPAC name of 2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol (CID 170146064) is 2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol.

What is the SMILES notation for 2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol?

The canonical SMILES for 2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol is COCC1(COc2cc3c(NCc4cccc(C(F)C(O)F)c4F)nc(C)nc3cc2OC)CC1(F)F.

What is the InChIKey of 2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol?

The InChIKey is ILEMJEIZJGDHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F5N3O4/c1-13-32-17-8-18(36-3)19(37-12-24(11-35-2)10-25(24,29)30)7-16(17)23(33-13)31-9-14-5-4-6-15(20(14)26)21(27)22(28)34/h4-8,21-22,34H,9-12H2,1-3H3,(H,31,32,33).

What are the key properties of 2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol?

2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol has a molecular weight of 527.49 g/mol, XLogP of 5.05, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[6-[[2,2-difluoro-1-(methoxymethyl)cyclopropyl]methoxy]-7-methoxy-2-methylquinazolin-4-yl]amino]methyl]-2-fluorophenyl]-1,2-difluoroethanol is sourced from PubChem (CID 170146064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).