4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C29H31ClF2N8OS — CID 164878668

About 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 164878668) has the molecular formula C29H31ClF2N8OS and a molecular weight of 613.14 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 164878668
• Molecular Formula: C29H31ClF2N8OS
• Molecular Weight: 613.14 g/mol
• Exact Mass: 612.20
• IUPAC Name: 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: Nc1nc2c(-c3c(Cl)cc4c(N5CC6CNCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C29H31ClF2N8OS/c30-19-9-18-23(22(32)21(19)17-3-4-20(31)25-24(17)36-27(33)42-25)37-28(41-14-29-5-1-7-40(29)8-2-6-29)38-26(18)39-12-15-10-34-11-16(13-39)35-15/h3-4,9,15-16,34-35H,1-2,5-8,10-14H2,(H2,33,36)
• InChIKey: JDUWEMDGPQVXFF-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 104.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.14
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 164878668) is 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is Nc1nc2c(-c3c(Cl)cc4c(N5CC6CNCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is JDUWEMDGPQVXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N8OS/c30-19-9-18-23(22(32)21(19)17-3-4-20(31)25-24(17)36-27(33)42-25)37-28(41-14-29-5-1-7-40(29)8-2-6-29)38-26(18)39-12-15-10-34-11-16(13-39)35-15/h3-4,9,15-16,34-35H,1-2,5-8,10-14H2,(H2,33,36).

What are the key properties of 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 613.14 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(3,7,9-triazabicyclo[3.3.1]nonan-3-yl)quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 164878668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).