2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C35H35ClF2N8O2S — CID 168996095

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

2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 168996095) has the molecular formula C35H35ClF2N8O2S and a molecular weight of 705.24 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168996095
• Molecular Formula: C35H35ClF2N8O2S
• Molecular Weight: 705.24 g/mol
• Exact Mass: 704.23
• IUPAC Name: 2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCN(C(=O)[C@@H]6N[C@H]6C6CC6)CC5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C35H35ClF2N8O2S/c36-22-15-20-28(26(38)25(22)19-5-6-23(37)30-24(19)21(16-39)31(40)49-30)42-34(48-17-35-7-1-9-46(35)10-2-8-35)43-32(20)44-11-13-45(14-12-44)33(47)29-27(41-29)18-3-4-18/h5-6,15,18,27,29,41H,1-4,7-14,17,40H2/t27-,29+/m0/s1
• InChIKey: IVYLJRVWVYBOOQ-LMSSTIIKSA-N
• XLogP: 5.30
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.24
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 168996095) is 2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCN(C(=O)[C@@H]6N[C@H]6C6CC6)CC5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

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

The InChIKey is IVYLJRVWVYBOOQ-LMSSTIIKSA-N. The full InChI is InChI=1S/C35H35ClF2N8O2S/c36-22-15-20-28(26(38)25(22)19-5-6-23(37)30-24(19)21(16-39)31(40)49-30)42-34(48-17-35-7-1-9-46(35)10-2-8-35)43-32(20)44-11-13-45(14-12-44)33(47)29-27(41-29)18-3-4-18/h5-6,15,18,27,29,41H,1-4,7-14,17,40H2/t27-,29+/m0/s1.

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

2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 705.24 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]piperazin-1-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168996095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).