2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide

C59H68ClF2N13O7S — CID 176664365

About 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide

2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide (PubChem CID 176664365) has the molecular formula C59H68ClF2N13O7S and a molecular weight of 1176.79 g/mol. Its IUPAC name is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 176664365
• Molecular Formula: C59H68ClF2N13O7S
• Molecular Weight: 1176.79 g/mol
• Exact Mass: 1175.47
• IUPAC Name: 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide
• SMILES: C=C.CNC(=O)CCC(C=O)n1c(=O)n(C)c2cccc(C3CCN(CC(=O)NCCOC4CC5CCCN5C4)CC3)c21.COc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2C(C)c1cccnc1N
• InChI: InChI=1S/C30H44N6O5.C27H20ClF2N7O2S.C2H4/c1-31-27(38)9-8-23(20-37)36-29-25(6-3-7-26(29)33(2)30(36)40)21-10-14-34(15-11-21)19-28(39)32-12-16-41-24-17-22-5-4-13-35(22)18-24;1-11(12-4-3-7-34-24(12)32)37-8-9-39-22-18-21(35-27(38-2)36-26(18)37)20(30)17(19(22)28)13-5-6-15(29)23-16(13)14(10-31)25(33)40-23;1-2/h3,6-7,20-24H,4-5,8-19H2,1-2H3,(H,31,38)(H,32,39);3-7,11H,8-9,33H2,1-2H3,(H2,32,34);1-2H2
• InChIKey: YPVUHVPMGMNLHK-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 254.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.79
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide (CID 176664365) is 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide is C=C.CNC(=O)CCC(C=O)n1c(=O)n(C)c2cccc(C3CCN(CC(=O)NCCOC4CC5CCCN5C4)CC3)c21.COc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2C(C)c1cccnc1N.

What is the InChIKey of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?

The InChIKey is YPVUHVPMGMNLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O5.C27H20ClF2N7O2S.C2H4/c1-31-27(38)9-8-23(20-37)36-29-25(6-3-7-26(29)33(2)30(36)40)21-10-14-34(15-11-21)19-28(39)32-12-16-41-24-17-22-5-4-13-35(22)18-24;1-11(12-4-3-7-34-24(12)32)37-8-9-39-22-18-21(35-27(38-2)36-26(18)37)20(30)17(19(22)28)13-5-6-15(29)23-16(13)14(10-31)25(33)40-23;1-2/h3,6-7,20-24H,4-5,8-19H2,1-2H3,(H,31,38)(H,32,39);3-7,11H,8-9,33H2,1-2H3,(H2,32,34);1-2H2.

What are the key properties of 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide?

2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide has a molecular weight of 1176.79 g/mol, XLogP of 7.80, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[13-[1-(2-amino-3-pyridinyl)ethyl]-8-chloro-6-fluoro-3-methoxy-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethene;4-[7-[1-[2-[2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yloxy)ethylamino]-2-oxoethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 176664365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).