4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[prop-2-enyl(propyl)amino]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C29H31ClF2N6OS — CID 168996111

About 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[prop-2-enyl(propyl)amino]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-[prop-2-enyl(propyl)amino]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 168996111) has the molecular formula C29H31ClF2N6OS and a molecular weight of 585.12 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[prop-2-enyl(propyl)amino]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-[prop-2-enyl(propyl)amino]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 168996111
• Molecular Formula: C29H31ClF2N6OS
• Molecular Weight: 585.12 g/mol
• Exact Mass: 584.19
• IUPAC Name: 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[prop-2-enyl(propyl)amino]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: C=CCN(CCC)c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(Cl)cc12
• InChI: InChI=1S/C29H31ClF2N6OS/c1-3-11-37(12-4-2)26-18-15-19(30)21(17-7-8-20(31)25-24(17)34-27(33)40-25)22(32)23(18)35-28(36-26)39-16-29-9-5-13-38(29)14-6-10-29/h3,7-8,15H,1,4-6,9-14,16H2,2H3,(H2,33,34)
• InChIKey: RGWPHBVGLZROJZ-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 80.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.12
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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-[prop-2-enyl(propyl)amino]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-[prop-2-enyl(propyl)amino]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 168996111) is 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[prop-2-enyl(propyl)amino]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-[prop-2-enyl(propyl)amino]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-[prop-2-enyl(propyl)amino]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is C=CCN(CCC)c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3ccc(F)c4sc(N)nc34)c(Cl)cc12.

What is the InChIKey of 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[prop-2-enyl(propyl)amino]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is RGWPHBVGLZROJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF2N6OS/c1-3-11-37(12-4-2)26-18-15-19(30)21(17-7-8-20(31)25-24(17)34-27(33)40-25)22(32)23(18)35-28(36-26)39-16-29-9-5-13-38(29)14-6-10-29/h3,7-8,15H,1,4-6,9-14,16H2,2H3,(H2,33,34).

What are the key properties of 4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[prop-2-enyl(propyl)amino]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-[prop-2-enyl(propyl)amino]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 585.12 g/mol, XLogP of 6.83, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-[prop-2-enyl(propyl)amino]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 168996111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).