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;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C37H40ClF2N8O3PS — CID 177216999

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;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

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;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 177216999) has the molecular formula C37H40ClF2N8O3PS and a molecular weight of 781.27 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;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

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;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 177216999
• Molecular Formula: C37H40ClF2N8O3PS
• Molecular Weight: 781.27 g/mol
• Exact Mass: 780.23
• 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;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: COc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2C(C)c1cccnc1N.CP(C)(=O)CC1CC2CCCN2C1
• InChI: InChI=1S/C27H20ClF2N7O2S.C10H20NOP/c1-11(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;1-13(2,12)8-9-6-10-4-3-5-11(10)7-9/h3-7,11H,8-9,33H2,1-2H3,(H2,32,34);9-10H,3-8H2,1-2H3
• InChIKey: PKVCLSQQQJLBHL-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 156.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.27
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', '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;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

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;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 177216999) 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;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

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;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

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;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is COc1nc2c3c(c(Cl)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n1)OCCN2C(C)c1cccnc1N.CP(C)(=O)CC1CC2CCCN2C1.

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;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is PKVCLSQQQJLBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF2N7O2S.C10H20NOP/c1-11(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;1-13(2,12)8-9-6-10-4-3-5-11(10)7-9/h3-7,11H,8-9,33H2,1-2H3,(H2,32,34);9-10H,3-8H2,1-2H3.

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;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

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;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 781.27 g/mol, XLogP of 7.94, 6 rotatable bonds, 2 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]-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;2-(dimethylphosphorylmethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 177216999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).