2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,4R)-3-(1-methylcyclopropyl)-2-(4-methylimidazole-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C42H43ClF3N9O2S — CID 177021672

About 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,4R)-3-(1-methylcyclopropyl)-2-(4-methylimidazole-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-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-[(3R,4R)-3-(1-methylcyclopropyl)-2-(4-methylimidazole-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177021672) has the molecular formula C42H43ClF3N9O2S and a molecular weight of 830.38 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-[(3R,4R)-3-(1-methylcyclopropyl)-2-(4-methylimidazole-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-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-[(3R,4R)-3-(1-methylcyclopropyl)-2-(4-methylimidazole-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177021672
• Molecular Formula: C42H43ClF3N9O2S
• Molecular Weight: 830.38 g/mol
• Exact Mass: 829.29
• 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-[(3R,4R)-3-(1-methylcyclopropyl)-2-(4-methylimidazole-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: Cc1cn(C(=O)N2C[C@]3(CCCCN(c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc5c(F)c(-c6ccc(F)c7sc(N)c(C#N)c67)c(Cl)cc45)C3)[C@H]2C2(C)CC2)cn1
• InChI: InChI=1S/C42H43ClF3N9O2S/c1-23-17-53(22-49-23)39(56)55-20-41(37(55)40(2)10-11-40)8-3-4-12-52(19-41)36-26-14-28(43)31(25-6-7-29(45)34-30(25)27(16-47)35(48)58-34)32(46)33(26)50-38(51-36)57-21-42-9-5-13-54(42)18-24(44)15-42/h6-7,14,17,22,24,37H,3-5,8-13,15,18-21,48H2,1-2H3/t24-,37-,41-,42+/m1/s1
• InChIKey: OGPIYQFXHIHSBP-BJTCDVHDSA-N
• XLogP: 8.49
• TPSA: 129.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.38
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(3R,4R)-3-(1-methylcyclopropyl)-2-(4-methylimidazole-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-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-[(3R,4R)-3-(1-methylcyclopropyl)-2-(4-methylimidazole-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177021672) is 2-amino-4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(3R,4R)-3-(1-methylcyclopropyl)-2-(4-methylimidazole-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-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-[(3R,4R)-3-(1-methylcyclopropyl)-2-(4-methylimidazole-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-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-[(3R,4R)-3-(1-methylcyclopropyl)-2-(4-methylimidazole-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is Cc1cn(C(=O)N2C[C@]3(CCCCN(c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc5c(F)c(-c6ccc(F)c7sc(N)c(C#N)c67)c(Cl)cc45)C3)[C@H]2C2(C)CC2)cn1.

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-[(3R,4R)-3-(1-methylcyclopropyl)-2-(4-methylimidazole-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is OGPIYQFXHIHSBP-BJTCDVHDSA-N. The full InChI is InChI=1S/C42H43ClF3N9O2S/c1-23-17-53(22-49-23)39(56)55-20-41(37(55)40(2)10-11-40)8-3-4-12-52(19-41)36-26-14-28(43)31(25-6-7-29(45)34-30(25)27(16-47)35(48)58-34)32(46)33(26)50-38(51-36)57-21-42-9-5-13-54(42)18-24(44)15-42/h6-7,14,17,22,24,37H,3-5,8-13,15,18-21,48H2,1-2H3/t24-,37-,41-,42+/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-[(3R,4R)-3-(1-methylcyclopropyl)-2-(4-methylimidazole-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-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-[(3R,4R)-3-(1-methylcyclopropyl)-2-(4-methylimidazole-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 830.38 g/mol, XLogP of 8.49, 6 rotatable bonds, 1 hydrogen bond donors, and 11 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-[(3R,4R)-3-(1-methylcyclopropyl)-2-(4-methylimidazole-1-carbonyl)-2,9-diazaspiro[3.6]decan-9-yl]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177021672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).