2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-N-(1-phosphorosonaphthalen-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C33H35F6N8O2P — CID 175358294

About 2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-N-(1-phosphorosonaphthalen-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-N-(1-phosphorosonaphthalen-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 175358294) has the molecular formula C33H35F6N8O2P and a molecular weight of 720.66 g/mol. Its IUPAC name is 2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-N-(1-phosphorosonaphthalen-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-N-(1-phosphorosonaphthalen-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• PubChem CID: 175358294
• Molecular Formula: C33H35F6N8O2P
• Molecular Weight: 720.66 g/mol
• Exact Mass: 720.25
• IUPAC Name: 2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-N-(1-phosphorosonaphthalen-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc4ccccc4c3P=O)n2)c(OCC(F)(F)F)nc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C33H35F6N8O2P/c1-20-17-26(30(49-19-32(34,35)36)44-29(20)47-11-9-22(10-12-47)46-15-13-45(2)14-16-46)42-31-40-18-24(33(37,38)39)28(43-31)41-25-8-7-21-5-3-4-6-23(21)27(25)50-48/h3-8,17-18,22H,9-16,19H2,1-2H3,(H2,40,41,42,43)
• InChIKey: CIUCMWVPMOCSHB-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.66
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-N-(1-phosphorosonaphthalen-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-N-(1-phosphorosonaphthalen-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 175358294) is 2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-N-(1-phosphorosonaphthalen-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-N-(1-phosphorosonaphthalen-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-N-(1-phosphorosonaphthalen-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3ccc4ccccc4c3P=O)n2)c(OCC(F)(F)F)nc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-N-(1-phosphorosonaphthalen-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

The InChIKey is CIUCMWVPMOCSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F6N8O2P/c1-20-17-26(30(49-19-32(34,35)36)44-29(20)47-11-9-22(10-12-47)46-15-13-45(2)14-16-46)42-31-40-18-24(33(37,38)39)28(43-31)41-25-8-7-21-5-3-4-6-23(21)27(25)50-48/h3-8,17-18,22H,9-16,19H2,1-2H3,(H2,40,41,42,43).

What are the key properties of 2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-N-(1-phosphorosonaphthalen-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?

2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-N-(1-phosphorosonaphthalen-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 720.66 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-methyl-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-4-N-(1-phosphorosonaphthalen-2-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175358294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).