6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine

C25H27F5N4O3 — CID 170146007

About 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine

6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine (PubChem CID 170146007) has the molecular formula C25H27F5N4O3 and a molecular weight of 526.51 g/mol. Its IUPAC name is 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine
• PubChem CID: 170146007
• Molecular Formula: C25H27F5N4O3
• Molecular Weight: 526.51 g/mol
• Exact Mass: 526.20
• IUPAC Name: 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine
• SMILES: COCC1(COc2cc3c(N[C@H](C)c4cc(C(F)(F)F)ccn4)nc(C)nc3cc2OC)CC(F)(F)C1
• InChI: InChI=1S/C25H27F5N4O3/c1-14(18-7-16(5-6-31-18)25(28,29)30)32-22-17-8-21(20(36-4)9-19(17)33-15(2)34-22)37-13-23(12-35-3)10-24(26,27)11-23/h5-9,14H,10-13H2,1-4H3,(H,32,33,34)/t14-/m1/s1
• InChIKey: GIUZIPOHOIBGJJ-CQSZACIVSA-N
• XLogP: 5.97
• TPSA: 78.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.51
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine?

The IUPAC name of 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine (CID 170146007) is 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine.

What is the SMILES notation for 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine?

The canonical SMILES for 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine is COCC1(COc2cc3c(N[C@H](C)c4cc(C(F)(F)F)ccn4)nc(C)nc3cc2OC)CC(F)(F)C1.

What is the InChIKey of 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine?

The InChIKey is GIUZIPOHOIBGJJ-CQSZACIVSA-N. The full InChI is InChI=1S/C25H27F5N4O3/c1-14(18-7-16(5-6-31-18)25(28,29)30)32-22-17-8-21(20(36-4)9-19(17)33-15(2)34-22)37-13-23(12-35-3)10-24(26,27)11-23/h5-9,14H,10-13H2,1-4H3,(H,32,33,34)/t14-/m1/s1.

What are the key properties of 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine?

6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine has a molecular weight of 526.51 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3,3-difluoro-1-(methoxymethyl)cyclobutyl]methoxy]-7-methoxy-2-methyl-N-[(1R)-1-[4-(trifluoromethyl)-2-pyridinyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 170146007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).