4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C43H45F6N9O2P2S — CID 146369217

IUPAC4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCN(Cc4ccccc4)C(c4cc(Nc5ncc(C(F)(F)F)c(NCc6cccs6)n5)ccc4P(C)(C)=O)C3)n2)cc1
InChIInChI=1S/C43H45F6N9O2P2S/c1-61(2,59)31-15-12-28(13-16-31)54-40-52-25-35(43(47,48)49)39(57-40)53-30-18-19-58(26-27-9-6-5-7-10-27)36(22-30)33-21-29(14-17-37(33)62(3,4)60)55-41-51-24-34(42(44,45)46)38(56-41)50-23-32-11-8-20-63-32/h5-17,20-21,24-25,30,36H,18-19,22-23,26H2,1-4H3,(H2,50,51,55,56)(H2,52,53,54,57)
InChIKeyZRVSYQVGCMOPMX-UHFFFAOYSA-N
MW927.90 g/mol
LogP10.78
Rot. Bonds14

About 4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 146369217) has the molecular formula C43H45F6N9O2P2S and a molecular weight of 927.90 g/mol. Its IUPAC name is 4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID146369217
Molecular FormulaC43H45F6N9O2P2S
Molecular Weight927.90 g/mol
Exact Mass927.28
IUPAC Name4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCN(Cc4ccccc4)C(c4cc(Nc5ncc(C(F)(F)F)c(NCc6cccs6)n5)ccc4P(C)(C)=O)C3)n2)cc1
InChIInChI=1S/C43H45F6N9O2P2S/c1-61(2,59)31-15-12-28(13-16-31)54-40-52-25-35(43(47,48)49)39(57-40)53-30-18-19-58(26-27-9-6-5-7-10-27)36(22-30)33-21-29(14-17-37(33)62(3,4)60)55-41-51-24-34(42(44,45)46)38(56-41)50-23-32-11-8-20-63-32/h5-17,20-21,24-25,30,36H,18-19,22-23,26H2,1-4H3,(H2,50,51,55,56)(H2,52,53,54,57)
InChIKeyZRVSYQVGCMOPMX-UHFFFAOYSA-N
XLogP10.78
TPSA137.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.90
LogP ≤ 510.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 146369217) is 4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CP(C)(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NC3CCN(Cc4ccccc4)C(c4cc(Nc5ncc(C(F)(F)F)c(NCc6cccs6)n5)ccc4P(C)(C)=O)C3)n2)cc1.
What is the InChIKey of 4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is ZRVSYQVGCMOPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45F6N9O2P2S/c1-61(2,59)31-15-12-28(13-16-31)54-40-52-25-35(43(47,48)49)39(57-40)53-30-18-19-58(26-27-9-6-5-7-10-27)36(22-30)33-21-29(14-17-37(33)62(3,4)60)55-41-51-24-34(42(44,45)46)38(56-41)50-23-32-11-8-20-63-32/h5-17,20-21,24-25,30,36H,18-19,22-23,26H2,1-4H3,(H2,50,51,55,56)(H2,52,53,54,57).
What are the key properties of 4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 927.90 g/mol, XLogP of 10.78, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-benzyl-2-[2-dimethylphosphoryl-5-[[4-(thiophen-2-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 146369217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).