4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile

C35H39FN8O2S — CID 170186439

About 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile

4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile (PubChem CID 170186439) has the molecular formula C35H39FN8O2S and a molecular weight of 654.82 g/mol. Its IUPAC name is 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)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]methylamino]-2-[[1-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile
• PubChem CID: 170186439
• Molecular Formula: C35H39FN8O2S
• Molecular Weight: 654.82 g/mol
• Exact Mass: 654.29
• IUPAC Name: 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile
• SMILES: C=Nc1sc2c(F)ccc(-c3cc4nc(OCC5(CN6CC7CCC6CO7)CC5)nc(NCC5(N(C)C)CCC5)c4cn3)c2c1C#N
• InChI: InChI=1S/C35H39FN8O2S/c1-38-32-24(14-37)29-23(7-8-26(36)30(29)47-32)27-13-28-25(15-39-27)31(40-18-35(43(2)3)9-4-10-35)42-33(41-28)46-20-34(11-12-34)19-44-16-22-6-5-21(44)17-45-22/h7-8,13,15,21-22H,1,4-6,9-12,16-20H2,2-3H3,(H,40,41,42)
• InChIKey: MTAFOCRSYFVSLL-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 111.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.82
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
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]methylamino]-2-[[1-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)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]methylamino]-2-[[1-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile (CID 170186439) is 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)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]methylamino]-2-[[1-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)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]methylamino]-2-[[1-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile is C=Nc1sc2c(F)ccc(-c3cc4nc(OCC5(CN6CC7CCC6CO7)CC5)nc(NCC5(N(C)C)CCC5)c4cn3)c2c1C#N.

What is the InChIKey of 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile?

The InChIKey is MTAFOCRSYFVSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN8O2S/c1-38-32-24(14-37)29-23(7-8-26(36)30(29)47-32)27-13-28-25(15-39-27)31(40-18-35(43(2)3)9-4-10-35)42-33(41-28)46-20-34(11-12-34)19-44-16-22-6-5-21(44)17-45-22/h7-8,13,15,21-22H,1,4-6,9-12,16-20H2,2-3H3,(H,40,41,42).

What are the key properties of 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile?

4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile has a molecular weight of 654.82 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-(dimethylamino)cyclobutyl]methylamino]-2-[[1-(2-oxa-5-azabicyclo[2.2.2]octan-5-ylmethyl)cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-2-(methylideneamino)-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170186439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).