[4-[7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone

C34H35ClF3N7O2S — CID 168995989

About [4-[7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone

[4-[7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone (PubChem CID 168995989) has the molecular formula C34H35ClF3N7O2S and a molecular weight of 698.22 g/mol. Its IUPAC name is [4-[7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone
• PubChem CID: 168995989
• Molecular Formula: C34H35ClF3N7O2S
• Molecular Weight: 698.22 g/mol
• Exact Mass: 697.22
• IUPAC Name: [4-[7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone
• SMILES: Nc1cc2c(-c3c(Cl)cc4c(N5CCN(C(=O)[C@@H]6N[C@H]6C6CC6)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C34H35ClF3N7O2S/c35-22-12-21-28(26(38)25(22)19-4-5-23(37)30-20(19)13-24(39)48-30)41-33(47-16-34-6-1-7-45(34)15-18(36)14-34)42-31(21)43-8-10-44(11-9-43)32(46)29-27(40-29)17-2-3-17/h4-5,12-13,17-18,27,29,40H,1-3,6-11,14-16,39H2/t18-,27+,29-,34+/m1/s1
• InChIKey: WGXUQMDNDDRQBW-OJNDVPQTSA-N
• XLogP: 5.38
• TPSA: 109.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.22
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone?

The IUPAC name of [4-[7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone (CID 168995989) is [4-[7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone.

What is the SMILES notation for [4-[7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone?

The canonical SMILES for [4-[7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone is Nc1cc2c(-c3c(Cl)cc4c(N5CCN(C(=O)[C@@H]6N[C@H]6C6CC6)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of [4-[7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone?

The InChIKey is WGXUQMDNDDRQBW-OJNDVPQTSA-N. The full InChI is InChI=1S/C34H35ClF3N7O2S/c35-22-12-21-28(26(38)25(22)19-4-5-23(37)30-20(19)13-24(39)48-30)41-33(47-16-34-6-1-7-45(34)15-18(36)14-34)42-31(21)43-8-10-44(11-9-43)32(46)29-27(40-29)17-2-3-17/h4-5,12-13,17-18,27,29,40H,1-3,6-11,14-16,39H2/t18-,27+,29-,34+/m1/s1.

What are the key properties of [4-[7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone?

[4-[7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone has a molecular weight of 698.22 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[7-(2-amino-7-fluoro-1-benzothiophen-4-yl)-6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]piperazin-1-yl]-[(2R,3S)-3-cyclopropylaziridin-2-yl]methanone is sourced from PubChem (CID 168995989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).