4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[3-(morpholin-4-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile

C34H37F3N8O3S — CID 170187229

About 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[3-(morpholin-4-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile

4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[3-(morpholin-4-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile (PubChem CID 170187229) has the molecular formula C34H37F3N8O3S and a molecular weight of 694.78 g/mol. Its IUPAC name is 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[3-(morpholin-4-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[3-(morpholin-4-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile
• PubChem CID: 170187229
• Molecular Formula: C34H37F3N8O3S
• Molecular Weight: 694.78 g/mol
• Exact Mass: 694.27
• IUPAC Name: 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[3-(morpholin-4-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile
• SMILES: C=Nc1sc2c(F)c(F)cc(-c3ncc4c(N(C)CC5(N(C)C)CCC5)nc(OCC5(CN6CCOCC6)COC5)nc4c3F)c2c1C#N
• InChI: InChI=1S/C34H37F3N8O3S/c1-39-31-21(13-38)24-20(12-23(35)25(36)29(24)49-31)27-26(37)28-22(14-40-27)30(44(4)16-34(43(2)3)6-5-7-34)42-32(41-28)48-19-33(17-47-18-33)15-45-8-10-46-11-9-45/h12,14H,1,5-11,15-19H2,2-4H3
• InChIKey: WOJBROAZNSYUMG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 112.23 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.78
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[3-(morpholin-4-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile (CID 170187229) is 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[3-(morpholin-4-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[3-(morpholin-4-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile is C=Nc1sc2c(F)c(F)cc(-c3ncc4c(N(C)CC5(N(C)C)CCC5)nc(OCC5(CN6CCOCC6)COC5)nc4c3F)c2c1C#N.

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

The InChIKey is WOJBROAZNSYUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N8O3S/c1-39-31-21(13-38)24-20(12-23(35)25(36)29(24)49-31)27-26(37)28-22(14-40-27)30(44(4)16-34(43(2)3)6-5-7-34)42-32(41-28)48-19-33(17-47-18-33)15-45-8-10-46-11-9-45/h12,14H,1,5-11,15-19H2,2-4H3.

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

4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[3-(morpholin-4-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile has a molecular weight of 694.78 g/mol, XLogP of 5.18, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[3-(morpholin-4-ylmethyl)oxetan-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6,7-difluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170187229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).