2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C38H38ClF3N8O2S — CID 168995733

About 2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 168995733) has the molecular formula C38H38ClF3N8O2S and a molecular weight of 763.29 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]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]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168995733
• Molecular Formula: C38H38ClF3N8O2S
• Molecular Weight: 763.29 g/mol
• Exact Mass: 762.25
• IUPAC Name: 2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCC6C5CCCN6C(=O)[C@@H]5N[C@H]5C5CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C38H38ClF3N8O2S/c39-23-13-21-31(29(42)28(23)20-6-7-24(41)33-27(20)22(15-43)34(44)53-33)46-37(52-17-38-9-2-10-48(38)16-19(40)14-38)47-35(21)49-12-8-26-25(49)3-1-11-50(26)36(51)32-30(45-32)18-4-5-18/h6-7,13,18-19,25-26,30,32,45H,1-5,8-12,14,16-17,44H2/t19-,25?,26?,30+,32-,38+/m1/s1
• InChIKey: RDKDQSGEKREWSF-BVDPNMALSA-N
• XLogP: 6.17
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.29
LogP ≤ 5	6.17
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]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]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]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 168995733) is 2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]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]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]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]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(Cl)cc4c(N5CCC6C5CCCN6C(=O)[C@@H]5N[C@H]5C5CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is RDKDQSGEKREWSF-BVDPNMALSA-N. The full InChI is InChI=1S/C38H38ClF3N8O2S/c39-23-13-21-31(29(42)28(23)20-6-7-24(41)33-27(20)22(15-43)34(44)53-33)46-37(52-17-38-9-2-10-48(38)16-19(40)14-38)47-35(21)49-12-8-26-25(49)3-1-11-50(26)36(51)32-30(45-32)18-4-5-18/h6-7,13,18-19,25-26,30,32,45H,1-5,8-12,14,16-17,44H2/t19-,25?,26?,30+,32-,38+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[4-[(2R,3S)-3-cyclopropylaziridine-2-carbonyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 763.29 g/mol, XLogP of 6.17, 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]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168995733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).