2-amino-4-[6-chloro-4-[(3R,4R)-2-(4,5-dimethylimidazole-1-carbonyl)-3-methyl-2,9-diazaspiro[3.6]decan-9-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

C40H41ClF3N9O2S — CID 177021732

About 2-amino-4-[6-chloro-4-[(3R,4R)-2-(4,5-dimethylimidazole-1-carbonyl)-3-methyl-2,9-diazaspiro[3.6]decan-9-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-[(3R,4R)-2-(4,5-dimethylimidazole-1-carbonyl)-3-methyl-2,9-diazaspiro[3.6]decan-9-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 177021732) has the molecular formula C40H41ClF3N9O2S and a molecular weight of 804.34 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[(3R,4R)-2-(4,5-dimethylimidazole-1-carbonyl)-3-methyl-2,9-diazaspiro[3.6]decan-9-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-[(3R,4R)-2-(4,5-dimethylimidazole-1-carbonyl)-3-methyl-2,9-diazaspiro[3.6]decan-9-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: 177021732
• Molecular Formula: C40H41ClF3N9O2S
• Molecular Weight: 804.34 g/mol
• Exact Mass: 803.27
• IUPAC Name: 2-amino-4-[6-chloro-4-[(3R,4R)-2-(4,5-dimethylimidazole-1-carbonyl)-3-methyl-2,9-diazaspiro[3.6]decan-9-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: Cc1ncn(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]2C)c1C
• InChI: InChI=1S/C40H41ClF3N9O2S/c1-21-22(2)53(20-47-21)38(54)52-18-39(23(52)3)9-4-5-11-50(17-39)36-26-13-28(41)31(25-7-8-29(43)34-30(25)27(15-45)35(46)56-34)32(44)33(26)48-37(49-36)55-19-40-10-6-12-51(40)16-24(42)14-40/h7-8,13,20,23-24H,4-6,9-12,14,16-19,46H2,1-3H3/t23-,24-,39-,40+/m1/s1
• InChIKey: BCAQAEFIQWAATR-BVYZGTQKSA-N
• XLogP: 8.01
• TPSA: 129.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.34
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[(3R,4R)-2-(4,5-dimethylimidazole-1-carbonyl)-3-methyl-2,9-diazaspiro[3.6]decan-9-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-[(3R,4R)-2-(4,5-dimethylimidazole-1-carbonyl)-3-methyl-2,9-diazaspiro[3.6]decan-9-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 177021732) is 2-amino-4-[6-chloro-4-[(3R,4R)-2-(4,5-dimethylimidazole-1-carbonyl)-3-methyl-2,9-diazaspiro[3.6]decan-9-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-[(3R,4R)-2-(4,5-dimethylimidazole-1-carbonyl)-3-methyl-2,9-diazaspiro[3.6]decan-9-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-[(3R,4R)-2-(4,5-dimethylimidazole-1-carbonyl)-3-methyl-2,9-diazaspiro[3.6]decan-9-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 Cc1ncn(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]2C)c1C.

What is the InChIKey of 2-amino-4-[6-chloro-4-[(3R,4R)-2-(4,5-dimethylimidazole-1-carbonyl)-3-methyl-2,9-diazaspiro[3.6]decan-9-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 BCAQAEFIQWAATR-BVYZGTQKSA-N. The full InChI is InChI=1S/C40H41ClF3N9O2S/c1-21-22(2)53(20-47-21)38(54)52-18-39(23(52)3)9-4-5-11-50(17-39)36-26-13-28(41)31(25-7-8-29(43)34-30(25)27(15-45)35(46)56-34)32(44)33(26)48-37(49-36)55-19-40-10-6-12-51(40)16-24(42)14-40/h7-8,13,20,23-24H,4-6,9-12,14,16-19,46H2,1-3H3/t23-,24-,39-,40+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[(3R,4R)-2-(4,5-dimethylimidazole-1-carbonyl)-3-methyl-2,9-diazaspiro[3.6]decan-9-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-[(3R,4R)-2-(4,5-dimethylimidazole-1-carbonyl)-3-methyl-2,9-diazaspiro[3.6]decan-9-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 804.34 g/mol, XLogP of 8.01, 5 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-4-[(3R,4R)-2-(4,5-dimethylimidazole-1-carbonyl)-3-methyl-2,9-diazaspiro[3.6]decan-9-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 177021732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).