2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C28H24F2N8O3S — CID 177216946

About 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 177216946) has the molecular formula C28H24F2N8O3S and a molecular weight of 590.62 g/mol. Its IUPAC name is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 177216946
• Molecular Formula: C28H24F2N8O3S
• Molecular Weight: 590.62 g/mol
• Exact Mass: 590.17
• IUPAC Name: 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: COc1nc2c3c(nc(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCC(C(C)O)N2C(C)c1cccnc1N
• InChI: InChI=1S/C28H24F2N8O3S/c1-11(13-5-4-8-34-24(13)32)38-17(12(2)39)10-41-27-19-22(36-28(40-3)37-26(19)38)20(30)21(35-27)14-6-7-16(29)23-18(14)15(9-31)25(33)42-23/h4-8,11-12,17,39H,10,33H2,1-3H3,(H2,32,34)
• InChIKey: MORFUPCEDWEMNY-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 169.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.62
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 177216946) is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is COc1nc2c3c(nc(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCC(C(C)O)N2C(C)c1cccnc1N.

What is the InChIKey of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is MORFUPCEDWEMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N8O3S/c1-11(13-5-4-8-34-24(13)32)38-17(12(2)39)10-41-27-19-22(36-28(40-3)37-26(19)38)20(30)21(35-27)14-6-7-16(29)23-18(14)15(9-31)25(33)42-23/h4-8,11-12,17,39H,10,33H2,1-3H3,(H2,32,34).

What are the key properties of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 590.62 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-12-(1-hydroxyethyl)-3-methoxy-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 177216946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).