2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C36H36ClF4N7O2S — CID 174222442

About 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 174222442) has the molecular formula C36H36ClF4N7O2S and a molecular weight of 742.24 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 174222442
• Molecular Formula: C36H36ClF4N7O2S
• Molecular Weight: 742.24 g/mol
• Exact Mass: 741.23
• IUPAC Name: 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: C[C@H](Oc1nc(N2CCCCC3(CN(C(=O)[C@H]4CC4(F)F)C3)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1)C1CCCN1C
• InChI: InChI=1S/C36H36ClF4N7O2S/c1-18(25-6-5-10-46(25)2)50-34-44-29-20(12-23(37)27(28(29)39)19-7-8-24(38)30-26(19)21(14-42)31(43)51-30)32(45-34)47-11-4-3-9-35(15-47)16-48(17-35)33(49)22-13-36(22,40)41/h7-8,12,18,22,25H,3-6,9-11,13,15-17,43H2,1-2H3/t18-,22+,25?/m0/s1
• InChIKey: OGCYBQWZPWSJEK-HKUCRGJHSA-N
• XLogP: 7.23
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.24
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 174222442) is 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is C[C@H](Oc1nc(N2CCCCC3(CN(C(=O)[C@H]4CC4(F)F)C3)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1)C1CCCN1C.

What is the InChIKey of 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is OGCYBQWZPWSJEK-HKUCRGJHSA-N. The full InChI is InChI=1S/C36H36ClF4N7O2S/c1-18(25-6-5-10-46(25)2)50-34-44-29-20(12-23(37)27(28(29)39)19-7-8-24(38)30-26(19)21(14-42)31(43)51-30)32(45-34)47-11-4-3-9-35(15-47)16-48(17-35)33(49)22-13-36(22,40)41/h7-8,12,18,22,25H,3-6,9-11,13,15-17,43H2,1-2H3/t18-,22+,25?/m0/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 742.24 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[6-chloro-4-[2-[(1R)-2,2-difluorocyclopropanecarbonyl]-2,9-diazaspiro[3.6]decan-9-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 174222442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).