2-amino-4-[6-chloro-4-[1-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-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

C36H34ClF3N10O2S — CID 170572088

About 2-amino-4-[6-chloro-4-[1-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-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-[1-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-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 170572088) has the molecular formula C36H34ClF3N10O2S and a molecular weight of 763.25 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[1-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-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-[1-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-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: 170572088
• Molecular Formula: C36H34ClF3N10O2S
• Molecular Weight: 763.25 g/mol
• Exact Mass: 762.22
• IUPAC Name: 2-amino-4-[6-chloro-4-[1-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-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: Cc1nc(C)n(C(=O)N2CCC23CCN(c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)cc24)C3)n1
• InChI: InChI=1S/C36H34ClF3N10O2S/c1-18-43-19(2)50(46-18)34(51)49-11-8-35(49)7-10-47(16-35)32-22-12-24(37)27(21-4-5-25(39)30-26(21)23(14-41)31(42)53-30)28(40)29(22)44-33(45-32)52-17-36-6-3-9-48(36)15-20(38)13-36/h4-5,12,20H,3,6-11,13,15-17,42H2,1-2H3/t20-,35?,36+/m1/s1
• InChIKey: VHQYQAPOPCEACS-MYAOUVADSA-N
• XLogP: 6.38
• TPSA: 142.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.25
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[1-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-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-[1-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-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 170572088) is 2-amino-4-[6-chloro-4-[1-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-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-[1-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-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-[1-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-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 Cc1nc(C)n(C(=O)N2CCC23CCN(c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccc(F)c6sc(N)c(C#N)c56)c(Cl)cc24)C3)n1.

What is the InChIKey of 2-amino-4-[6-chloro-4-[1-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-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 VHQYQAPOPCEACS-MYAOUVADSA-N. The full InChI is InChI=1S/C36H34ClF3N10O2S/c1-18-43-19(2)50(46-18)34(51)49-11-8-35(49)7-10-47(16-35)32-22-12-24(37)27(21-4-5-25(39)30-26(21)23(14-41)31(42)53-30)28(40)29(22)44-33(45-32)52-17-36-6-3-9-48(36)15-20(38)13-36/h4-5,12,20H,3,6-11,13,15-17,42H2,1-2H3/t20-,35?,36+/m1/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[1-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-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-[1-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-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 763.25 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[1-(3,5-dimethyl-1,2,4-triazole-1-carbonyl)-1,7-diazaspiro[3.4]octan-7-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 170572088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).