2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile

C30H33F3N8OS — CID 170187213

About 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170187213) has the molecular formula C30H33F3N8OS and a molecular weight of 610.71 g/mol. Its IUPAC name is 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170187213
• Molecular Formula: C30H33F3N8OS
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.25
• IUPAC Name: 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile
• SMILES: CN1CC[C@H](COc2nc(N(C)CC3(N(C)C)CCC3)c3cnc(-c4cc(F)c(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1
• InChI: InChI=1S/C30H33F3N8OS/c1-39(2)30(7-5-8-30)15-41(4)28-19-12-36-24(17-10-20(31)22(32)26-21(17)18(11-34)27(35)43-26)23(33)25(19)37-29(38-28)42-14-16-6-9-40(3)13-16/h10,12,16H,5-9,13-15,35H2,1-4H3/t16-/m0/s1
• InChIKey: FJQFQNSBHYMCGU-INIZCTEOSA-N
• XLogP: 5.03
• TPSA: 107.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile (CID 170187213) is 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile is CN1CC[C@H](COc2nc(N(C)CC3(N(C)C)CCC3)c3cnc(-c4cc(F)c(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1.

What is the InChIKey of 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is FJQFQNSBHYMCGU-INIZCTEOSA-N. The full InChI is InChI=1S/C30H33F3N8OS/c1-39(2)30(7-5-8-30)15-41(4)28-19-12-36-24(17-10-20(31)22(32)26-21(17)18(11-34)27(35)43-26)23(33)25(19)37-29(38-28)42-14-16-6-9-40(3)13-16/h10,12,16H,5-9,13-15,35H2,1-4H3/t16-/m0/s1.

What are the key properties of 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 610.71 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[(3S)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170187213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).