7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-(azepan-3-yl)ethyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-amine

C31H39F4N7O — CID 176939369

About 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-(azepan-3-yl)ethyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-amine

7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-(azepan-3-yl)ethyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-amine (PubChem CID 176939369) has the molecular formula C31H39F4N7O and a molecular weight of 601.69 g/mol. Its IUPAC name is 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-(azepan-3-yl)ethyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-amine.

Molecular Properties

• Compound Name: 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-(azepan-3-yl)ethyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-amine
• PubChem CID: 176939369
• Molecular Formula: C31H39F4N7O
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.32
• IUPAC Name: 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-(azepan-3-yl)ethyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-amine
• SMILES: Cc1cc(N)nc(-c2cc(CCC3CCCCNC3)c3c(N)nc(OCC45CCCN4CCC5)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C31H39F4N7O/c1-18-14-22(36)39-26(24(18)31(33,34)35)21-15-20(8-7-19-6-2-3-11-38-16-19)23-27(25(21)32)40-29(41-28(23)37)43-17-30-9-4-12-42(30)13-5-10-30/h14-15,19,38H,2-13,16-17H2,1H3,(H2,36,39)(H2,37,40,41)
• InChIKey: NTCYDNIBNRJOJI-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 115.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-(azepan-3-yl)ethyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-amine?

The IUPAC name of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-(azepan-3-yl)ethyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-amine (CID 176939369) is 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-(azepan-3-yl)ethyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-amine.

What is the SMILES notation for 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-(azepan-3-yl)ethyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-amine?

The canonical SMILES for 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-(azepan-3-yl)ethyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-amine is Cc1cc(N)nc(-c2cc(CCC3CCCCNC3)c3c(N)nc(OCC45CCCN4CCC5)nc3c2F)c1C(F)(F)F.

What is the InChIKey of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-(azepan-3-yl)ethyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-amine?

The InChIKey is NTCYDNIBNRJOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F4N7O/c1-18-14-22(36)39-26(24(18)31(33,34)35)21-15-20(8-7-19-6-2-3-11-38-16-19)23-27(25(21)32)40-29(41-28(23)37)43-17-30-9-4-12-42(30)13-5-10-30/h14-15,19,38H,2-13,16-17H2,1H3,(H2,36,39)(H2,37,40,41).

What are the key properties of 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-(azepan-3-yl)ethyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-amine?

7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-(azepan-3-yl)ethyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-amine has a molecular weight of 601.69 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-5-[2-(azepan-3-yl)ethyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-amine is sourced from PubChem (CID 176939369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).