disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane

C28H38FN6Na2O7P — CID 143265875

About disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane

disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane (PubChem CID 143265875) has the molecular formula C28H38FN6Na2O7P and a molecular weight of 666.60 g/mol. Its IUPAC name is disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane.

Molecular Properties

• Compound Name: disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane
• PubChem CID: 143265875
• Molecular Formula: C28H38FN6Na2O7P
• Molecular Weight: 666.60 g/mol
• Exact Mass: 666.23
• IUPAC Name: disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane
• SMILES: CCC.COc1cc(Nc2ncc(F)c(Nc3ccc(C)c(N(CP(=O)([O-])[O-])C(=O)C(C)(C)C)n3)n2)cc(OC)c1OC.[Na+].[Na+]
• InChI: InChI=1S/C25H32FN6O7P.C3H8.2Na/c1-14-8-9-19(30-22(14)32(13-40(34,35)36)23(33)25(2,3)4)29-21-16(26)12-27-24(31-21)28-15-10-17(37-5)20(39-7)18(11-15)38-6;1-3-2;;/h8-12H,13H2,1-7H3,(H2,34,35,36)(H2,27,28,29,30,31);3H2,1-2H3;;/q;;2*+1/p-2
• InChIKey: YMMUOONTKZPTRX-UHFFFAOYSA-L
• XLogP: -1.49
• TPSA: 173.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.60
LogP ≤ 5	-1.49
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 disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane?

The IUPAC name of disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane (CID 143265875) is disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane.

What is the SMILES notation for disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane?

The canonical SMILES for disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane is CCC.COc1cc(Nc2ncc(F)c(Nc3ccc(C)c(N(CP(=O)([O-])[O-])C(=O)C(C)(C)C)n3)n2)cc(OC)c1OC.[Na+].[Na+].

What is the InChIKey of disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane?

The InChIKey is YMMUOONTKZPTRX-UHFFFAOYSA-L. The full InChI is InChI=1S/C25H32FN6O7P.C3H8.2Na/c1-14-8-9-19(30-22(14)32(13-40(34,35)36)23(33)25(2,3)4)29-21-16(26)12-27-24(31-21)28-15-10-17(37-5)20(39-7)18(11-15)38-6;1-3-2;;/h8-12H,13H2,1-7H3,(H2,34,35,36)(H2,27,28,29,30,31);3H2,1-2H3;;/q;;2*+1/p-2.

What are the key properties of disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane?

disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane has a molecular weight of 666.60 g/mol, XLogP of -1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;N-[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-3-methyl-2-pyridinyl]-2,2-dimethyl-N-(phosphonatomethyl)propanamide;propane is sourced from PubChem (CID 143265875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).