4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile

C38H44F2N8O2S — CID 170187177

About 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile

4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile (PubChem CID 170187177) has the molecular formula C38H44F2N8O2S and a molecular weight of 714.89 g/mol. Its IUPAC name is 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile
• PubChem CID: 170187177
• Molecular Formula: C38H44F2N8O2S
• Molecular Weight: 714.89 g/mol
• Exact Mass: 714.33
• IUPAC Name: 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile
• SMILES: C=Nc1sc2c(F)ccc(-c3ncc4c(N(C)CC5(N(C)C)CCC5)nc(OCC5(CN6C7COCC6CC(C)C7)CC5)nc4c3F)c2c1C#N
• InChI: InChI=1S/C38H44F2N8O2S/c1-22-13-23-17-49-18-24(14-22)48(23)19-37(11-12-37)21-50-36-44-32-27(34(45-36)47(5)20-38(46(3)4)9-6-10-38)16-43-31(30(32)40)25-7-8-28(39)33-29(25)26(15-41)35(42-2)51-33/h7-8,16,22-24H,2,6,9-14,17-21H2,1,3-5H3
• InChIKey: KYEWAYFOHKVUNP-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 103.00 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.89
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile?

The IUPAC name of 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile (CID 170187177) is 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile is C=Nc1sc2c(F)ccc(-c3ncc4c(N(C)CC5(N(C)C)CCC5)nc(OCC5(CN6C7COCC6CC(C)C7)CC5)nc4c3F)c2c1C#N.

What is the InChIKey of 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile?

The InChIKey is KYEWAYFOHKVUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2N8O2S/c1-22-13-23-17-49-18-24(14-22)48(23)19-37(11-12-37)21-50-36-44-32-27(34(45-36)47(5)20-38(46(3)4)9-6-10-38)16-43-31(30(32)40)25-7-8-28(39)33-29(25)26(15-41)35(42-2)51-33/h7-8,16,22-24H,2,6,9-14,17-21H2,1,3-5H3.

What are the key properties of 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile?

4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile has a molecular weight of 714.89 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-8-fluoro-2-[[1-[(7-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170187177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).