[4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate

C29H31F6N7O4 — CID 87750089

About [4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate

[4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate (PubChem CID 87750089) has the molecular formula C29H31F6N7O4 and a molecular weight of 655.60 g/mol. Its IUPAC name is [4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate
• PubChem CID: 87750089
• Molecular Formula: C29H31F6N7O4
• Molecular Weight: 655.60 g/mol
• Exact Mass: 655.23
• IUPAC Name: [4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate
• SMILES: CNc1cc(Oc2ccc(N(OC(=O)C(F)(F)F)C(=O)Nc3ccc(CN4CCN(C(C)C)CC4)c(C(F)(F)F)c3)cc2)ncn1
• InChI: InChI=1S/C29H31F6N7O4/c1-18(2)41-12-10-40(11-13-41)16-19-4-5-20(14-23(19)28(30,31)32)39-27(44)42(46-26(43)29(33,34)35)21-6-8-22(9-7-21)45-25-15-24(36-3)37-17-38-25/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H,39,44)(H,36,37,38)
• InChIKey: OWZFWABAAZQTKX-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 112.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.60
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate (CID 87750089) is [4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate is CNc1cc(Oc2ccc(N(OC(=O)C(F)(F)F)C(=O)Nc3ccc(CN4CCN(C(C)C)CC4)c(C(F)(F)F)c3)cc2)ncn1.

What is the InChIKey of [4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate?

The InChIKey is OWZFWABAAZQTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N7O4/c1-18(2)41-12-10-40(11-13-41)16-19-4-5-20(14-23(19)28(30,31)32)39-27(44)42(46-26(43)29(33,34)35)21-6-8-22(9-7-21)45-25-15-24(36-3)37-17-38-25/h4-9,14-15,17-18H,10-13,16H2,1-3H3,(H,39,44)(H,36,37,38).

What are the key properties of [4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate?

[4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate has a molecular weight of 655.60 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-(methylamino)pyrimidin-4-yl]oxy-N-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]anilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87750089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).