N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine

C37H43ClF2N8O2S — CID 168995731

About N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine

N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine (PubChem CID 168995731) has the molecular formula C37H43ClF2N8O2S and a molecular weight of 737.32 g/mol. Its IUPAC name is N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine.

Molecular Properties

• Compound Name: N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine
• PubChem CID: 168995731
• Molecular Formula: C37H43ClF2N8O2S
• Molecular Weight: 737.32 g/mol
• Exact Mass: 736.29
• IUPAC Name: N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine
• SMILES: C1CC1.CC1CN1.CN(C=O)C1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)C1
• InChI: InChI=1S/C31H30ClF2N7O2S.C3H7N.C3H6/c1-39(16-42)17-6-11-40(14-17)29-19-12-21(32)24(18-4-5-22(33)27-23(18)20(13-35)28(36)44-27)25(34)26(19)37-30(38-29)43-15-31-7-2-9-41(31)10-3-8-31;1-3-2-4-3;1-2-3-1/h4-5,12,16-17H,2-3,6-11,14-15,36H2,1H3;3-4H,2H2,1H3;1-3H2
• InChIKey: RLJHECMMTJQLGF-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.32
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine?

The IUPAC name of N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine (CID 168995731) is N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine.

What is the SMILES notation for N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine?

The canonical SMILES for N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine is C1CC1.CC1CN1.CN(C=O)C1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(Cl)cc23)C1.

What is the InChIKey of N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine?

The InChIKey is RLJHECMMTJQLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2N7O2S.C3H7N.C3H6/c1-39(16-42)17-6-11-40(14-17)29-19-12-21(32)24(18-4-5-22(33)27-23(18)20(13-35)28(36)44-27)25(34)26(19)37-30(38-29)43-15-31-7-2-9-41(31)10-3-8-31;1-3-2-4-3;1-2-3-1/h4-5,12,16-17H,2-3,6-11,14-15,36H2,1H3;3-4H,2H2,1H3;1-3H2.

What are the key properties of N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine?

N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine has a molecular weight of 737.32 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylformamide;cyclopropane;2-methylaziridine is sourced from PubChem (CID 168995731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).