3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile

C30H36FN7O5S — CID 139377778

About 3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile

3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile (PubChem CID 139377778) has the molecular formula C30H36FN7O5S and a molecular weight of 625.73 g/mol. Its IUPAC name is 3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile
• PubChem CID: 139377778
• Molecular Formula: C30H36FN7O5S
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.25
• IUPAC Name: 3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile
• SMILES: C=NN(/N=C\C)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)N1CCCC1)c(=O)n2C[C@H](OCCC#N)c1cc(F)ccc1OC
• InChI: InChI=1S/C30H36FN7O5S/c1-7-34-38(33-5)26-19(2)24-25(39)37(30(3,4)28(40)35-14-8-9-15-35)29(41)36(27(24)44-26)18-23(43-16-10-13-32)21-17-20(31)11-12-22(21)42-6/h7,11-12,17,23H,5,8-10,14-16,18H2,1-4,6H3/b34-7-/t23-/m0/s1
• InChIKey: INCLTDADGKCCMB-YOCYSLMFSA-N
• XLogP: 4.14
• TPSA: 134.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile?

The IUPAC name of 3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile (CID 139377778) is 3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile.

What is the SMILES notation for 3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile?

The canonical SMILES for 3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile is C=NN(/N=C\C)c1sc2c(c1C)c(=O)n(C(C)(C)C(=O)N1CCCC1)c(=O)n2C[C@H](OCCC#N)c1cc(F)ccc1OC.

What is the InChIKey of 3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile?

The InChIKey is INCLTDADGKCCMB-YOCYSLMFSA-N. The full InChI is InChI=1S/C30H36FN7O5S/c1-7-34-38(33-5)26-19(2)24-25(39)37(30(3,4)28(40)35-14-8-9-15-35)29(41)36(27(24)44-26)18-23(43-16-10-13-32)21-17-20(31)11-12-22(21)42-6/h7,11-12,17,23H,5,8-10,14-16,18H2,1-4,6H3/b34-7-/t23-/m0/s1.

What are the key properties of 3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile?

3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile has a molecular weight of 625.73 g/mol, XLogP of 4.14, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-2-[6-[[(Z)-ethylideneamino]-(methylideneamino)amino]-5-methyl-3-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-1-yl]-1-(5-fluoro-2-methoxyphenyl)ethoxy]propanenitrile is sourced from PubChem (CID 139377778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).