2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-formylpiperidin-4-yl)amino]quinazolin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile

C31H31ClF3N7O2S — CID 168995646

About 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-formylpiperidin-4-yl)amino]quinazolin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-formylpiperidin-4-yl)amino]quinazolin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile (PubChem CID 168995646) has the molecular formula C31H31ClF3N7O2S and a molecular weight of 658.15 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-formylpiperidin-4-yl)amino]quinazolin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-formylpiperidin-4-yl)amino]quinazolin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 168995646
• Molecular Formula: C31H31ClF3N7O2S
• Molecular Weight: 658.15 g/mol
• Exact Mass: 657.19
• IUPAC Name: 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-formylpiperidin-4-yl)amino]quinazolin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
• SMILES: N#CC1=C(N)SC2C(F)=CC=C(c3c(Cl)cc4c(NC5CCN(C=O)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)C12
• InChI: InChI=1S/C31H31ClF3N7O2S/c32-21-10-19-26(25(35)24(21)18-2-3-22(34)27-23(18)20(12-36)28(37)45-27)39-30(40-29(19)38-17-4-8-41(15-43)9-5-17)44-14-31-6-1-7-42(31)13-16(33)11-31/h2-3,10,15-17,23,27H,1,4-9,11,13-14,37H2,(H,38,39,40)/t16-,23?,27?,31+/m1/s1
• InChIKey: MAHHNFOTJDZTNF-RMLAVZGASA-N
• XLogP: 5.09
• TPSA: 120.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.15
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-formylpiperidin-4-yl)amino]quinazolin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-formylpiperidin-4-yl)amino]quinazolin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile (CID 168995646) is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-formylpiperidin-4-yl)amino]quinazolin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-formylpiperidin-4-yl)amino]quinazolin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-formylpiperidin-4-yl)amino]quinazolin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile is N#CC1=C(N)SC2C(F)=CC=C(c3c(Cl)cc4c(NC5CCN(C=O)CC5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)C12.

What is the InChIKey of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-formylpiperidin-4-yl)amino]quinazolin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?

The InChIKey is MAHHNFOTJDZTNF-RMLAVZGASA-N. The full InChI is InChI=1S/C31H31ClF3N7O2S/c32-21-10-19-26(25(35)24(21)18-2-3-22(34)27-23(18)20(12-36)28(37)45-27)39-30(40-29(19)38-17-4-8-41(15-43)9-5-17)44-14-31-6-1-7-42(31)13-16(33)11-31/h2-3,10,15-17,23,27H,1,4-9,11,13-14,37H2,(H,38,39,40)/t16-,23?,27?,31+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-formylpiperidin-4-yl)amino]quinazolin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-formylpiperidin-4-yl)amino]quinazolin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile has a molecular weight of 658.15 g/mol, XLogP of 5.09, 7 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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(1-formylpiperidin-4-yl)amino]quinazolin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 168995646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).