2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile

C33H35F4N7O2S — CID 170186776

About 2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile (PubChem CID 170186776) has the molecular formula C33H35F4N7O2S and a molecular weight of 669.75 g/mol. Its IUPAC name is 2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170186776
• Molecular Formula: C33H35F4N7O2S
• Molecular Weight: 669.75 g/mol
• Exact Mass: 669.25
• IUPAC Name: 2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile
• SMILES: N#CC1=C(N)SC2C(F)=CC=C(c3ncc4c(N5CCCCCC5)nc(OCC5(CN6C7COCC6C7)CC5)nc4c3C(F)(F)F)C12
• InChI: InChI=1S/C33H35F4N7O2S/c34-23-6-5-20(24-21(12-38)29(39)47-28(23)24)26-25(33(35,36)37)27-22(13-40-26)30(43-9-3-1-2-4-10-43)42-31(41-27)46-17-32(7-8-32)16-44-18-11-19(44)15-45-14-18/h5-6,13,18-19,24,28H,1-4,7-11,14-17,39H2
• InChIKey: VJGPUJXIQSFHCW-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 113.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.75
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile (CID 170186776) is 2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile is N#CC1=C(N)SC2C(F)=CC=C(c3ncc4c(N5CCCCCC5)nc(OCC5(CN6C7COCC6C7)CC5)nc4c3C(F)(F)F)C12.

What is the InChIKey of 2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?

The InChIKey is VJGPUJXIQSFHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F4N7O2S/c34-23-6-5-20(24-21(12-38)29(39)47-28(23)24)26-25(33(35,36)37)27-22(13-40-26)30(43-9-3-1-2-4-10-43)42-31(41-27)46-17-32(7-8-32)16-44-18-11-19(44)15-45-14-18/h5-6,13,18-19,24,28H,1-4,7-11,14-17,39H2.

What are the key properties of 2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile has a molecular weight of 669.75 g/mol, XLogP of 5.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(azepan-1-yl)-2-[[1-(3-oxa-6-azabicyclo[3.1.1]heptan-6-ylmethyl)cyclopropyl]methoxy]-8-(trifluoromethyl)pyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-3a,7a-dihydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170186776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).