4-[4-(cyclohexylamino)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C30H31F5N6OS — CID 164903794

About 4-[4-(cyclohexylamino)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[4-(cyclohexylamino)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 164903794) has the molecular formula C30H31F5N6OS and a molecular weight of 618.68 g/mol. Its IUPAC name is 4-[4-(cyclohexylamino)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-(cyclohexylamino)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 164903794
• Molecular Formula: C30H31F5N6OS
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.22
• IUPAC Name: 4-[4-(cyclohexylamino)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: Nc1nc2c(-c3c(C(F)(F)F)cc4c(NC5CCCCC5)nc(OCC56CCCN5CCC6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C30H31F5N6OS/c31-20-9-8-17(24-25(20)43-27(36)38-24)21-19(30(33,34)35)14-18-23(22(21)32)39-28(40-26(18)37-16-6-2-1-3-7-16)42-15-29-10-4-12-41(29)13-5-11-29/h8-9,14,16H,1-7,10-13,15H2,(H2,36,38)(H,37,39,40)
• InChIKey: DHGYULJPGAMSBR-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 89.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[4-(cyclohexylamino)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 164903794) is 4-[4-(cyclohexylamino)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

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

The canonical SMILES for 4-[4-(cyclohexylamino)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is Nc1nc2c(-c3c(C(F)(F)F)cc4c(NC5CCCCC5)nc(OCC56CCCN5CCC6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of 4-[4-(cyclohexylamino)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is DHGYULJPGAMSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F5N6OS/c31-20-9-8-17(24-25(20)43-27(36)38-24)21-19(30(33,34)35)14-18-23(22(21)32)39-28(40-26(18)37-16-6-2-1-3-7-16)42-15-29-10-4-12-41(29)13-5-11-29/h8-9,14,16H,1-7,10-13,15H2,(H2,36,38)(H,37,39,40).

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

4-[4-(cyclohexylamino)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 618.68 g/mol, XLogP of 7.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(cyclohexylamino)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164903794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).