2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C30H30ClF2N7OS — CID 178152783

About 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 178152783) has the molecular formula C30H30ClF2N7OS and a molecular weight of 610.13 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 178152783
• Molecular Formula: C30H30ClF2N7OS
• Molecular Weight: 610.13 g/mol
• Exact Mass: 609.19
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC1CNCCN1c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12
• InChI: InChI=1S/C30H30ClF2N7OS/c1-16-14-36-8-11-40(16)28-18-12-20(31)23(17-4-5-21(32)26-22(17)19(13-34)27(35)42-26)24(33)25(18)37-29(38-28)41-15-30-6-2-9-39(30)10-3-7-30/h4-5,12,16,36H,2-3,6-11,14-15,35H2,1H3
• InChIKey: WTXOUMIGXJBQBJ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.13
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 178152783) is 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC1CNCCN1c1nc(OCC23CCCN2CCC3)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(Cl)cc12.

What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is WTXOUMIGXJBQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N7OS/c1-16-14-36-8-11-40(16)28-18-12-20(31)23(17-4-5-21(32)26-22(17)19(13-34)27(35)42-26)24(33)25(18)37-29(38-28)41-15-30-6-2-9-39(30)10-3-7-30/h4-5,12,16,36H,2-3,6-11,14-15,35H2,1H3.

What are the key properties of 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 610.13 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-(2-methylpiperazin-1-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 178152783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).