2-amino-4-[6-chloro-4-[(4R)-1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C34H32ClF4N7O2S — CID 170319151

About 2-amino-4-[6-chloro-4-[(4R)-1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.4]octan-7-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-[(4R)-1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170319151) has the molecular formula C34H32ClF4N7O2S and a molecular weight of 714.19 g/mol. Its IUPAC name is 2-amino-4-[6-chloro-4-[(4R)-1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.4]octan-7-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-[(4R)-1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170319151
• Molecular Formula: C34H32ClF4N7O2S
• Molecular Weight: 714.19 g/mol
• Exact Mass: 713.20
• IUPAC Name: 2-amino-4-[6-chloro-4-[(4R)-1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.4]octan-7-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(N2CC[C@@]3(CCN3C(=O)C3CC3(F)F)C2)c2cc(Cl)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1)C1CCCN1C
• InChI: InChI=1S/C34H32ClF4N7O2S/c1-16(23-4-3-9-44(23)2)48-32-42-27-18(30(43-32)45-10-7-33(15-45)8-11-46(33)31(47)20-13-34(20,38)39)12-21(35)25(26(27)37)17-5-6-22(36)28-24(17)19(14-40)29(41)49-28/h5-6,12,16,20,23H,3-4,7-11,13,15,41H2,1-2H3/t16-,20?,23?,33+/m0/s1
• InChIKey: RKNQQBHMFJCVDY-VSIOQDQISA-N
• XLogP: 6.59
• TPSA: 111.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.19
LogP ≤ 5	6.59
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-[(4R)-1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.4]octan-7-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-[(4R)-1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170319151) is 2-amino-4-[6-chloro-4-[(4R)-1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.4]octan-7-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-[(4R)-1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.4]octan-7-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-[(4R)-1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.4]octan-7-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(N2CC[C@@]3(CCN3C(=O)C3CC3(F)F)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-[(4R)-1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.4]octan-7-yl]-8-fluoro-2-[(1S)-1-(1-methylpyrrolidin-2-yl)ethoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is RKNQQBHMFJCVDY-VSIOQDQISA-N. The full InChI is InChI=1S/C34H32ClF4N7O2S/c1-16(23-4-3-9-44(23)2)48-32-42-27-18(30(43-32)45-10-7-33(15-45)8-11-46(33)31(47)20-13-34(20,38)39)12-21(35)25(26(27)37)17-5-6-22(36)28-24(17)19(14-40)29(41)49-28/h5-6,12,16,20,23H,3-4,7-11,13,15,41H2,1-2H3/t16-,20?,23?,33+/m0/s1.

What are the key properties of 2-amino-4-[6-chloro-4-[(4R)-1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.4]octan-7-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-[(4R)-1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.4]octan-7-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 714.19 g/mol, XLogP of 6.59, 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-[(4R)-1-(2,2-difluorocyclopropanecarbonyl)-1,7-diazaspiro[3.4]octan-7-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 170319151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).