7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one

C30H36F3N6O4P — CID 58293053

About 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one

7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one (PubChem CID 58293053) has the molecular formula C30H36F3N6O4P and a molecular weight of 632.62 g/mol. Its IUPAC name is 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one
• PubChem CID: 58293053
• Molecular Formula: C30H36F3N6O4P
• Molecular Weight: 632.62 g/mol
• Exact Mass: 632.25
• IUPAC Name: 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one
• SMILES: CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCNCC4)c4c3C(=O)N(C)C4)n2)cc1)OCC
• InChI: InChI=1S/C30H36F3N6O4P/c1-4-42-44(41,43-5-2)18-19-6-8-21(9-7-19)36-29-35-16-24(30(31,32)33)27(38-29)37-25-11-10-22(20-12-14-34-15-13-20)23-17-39(3)28(40)26(23)25/h6-11,16,20,34H,4-5,12-15,17-18H2,1-3H3,(H2,35,36,37,38)
• InChIKey: KVTZEZAPTVIRAA-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 117.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.62
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one?

The IUPAC name of 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one (CID 58293053) is 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one.

What is the SMILES notation for 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one?

The canonical SMILES for 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one is CCOP(=O)(Cc1ccc(Nc2ncc(C(F)(F)F)c(Nc3ccc(C4CCNCC4)c4c3C(=O)N(C)C4)n2)cc1)OCC.

What is the InChIKey of 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one?

The InChIKey is KVTZEZAPTVIRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N6O4P/c1-4-42-44(41,43-5-2)18-19-6-8-21(9-7-19)36-29-35-16-24(30(31,32)33)27(38-29)37-25-11-10-22(20-12-14-34-15-13-20)23-17-39(3)28(40)26(23)25/h6-11,16,20,34H,4-5,12-15,17-18H2,1-3H3,(H2,35,36,37,38).

What are the key properties of 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one?

7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one has a molecular weight of 632.62 g/mol, XLogP of 6.80, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-piperidin-4-yl-3H-isoindol-1-one is sourced from PubChem (CID 58293053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).