4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C36H43F6N9O3P2 — CID 130296006

IUPAC4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN1CCC(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)CC1c1cc(Nc2ncc(C(F)(F)F)c(NC3CCCO3)n2)ccc1P(C)(C)=O
InChIInChI=1S/C36H43F6N9O3P2/c1-51-15-14-23(45-31-26(35(37,38)39)19-43-33(49-31)46-21-8-11-24(12-9-21)55(2,3)52)18-28(51)25-17-22(10-13-29(25)56(4,5)53)47-34-44-20-27(36(40,41)42)32(50-34)48-30-7-6-16-54-30/h8-13,17,19-20,23,28,30H,6-7,14-16,18H2,1-5H3,(H2,43,45,46,49)(H2,44,47,48,50)
InChIKeyDBYSPJOLBZMLLI-UHFFFAOYSA-N
MW825.74 g/mol
LogP8.08
Rot. Bonds11

About 4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 130296006) has the molecular formula C36H43F6N9O3P2 and a molecular weight of 825.74 g/mol. Its IUPAC name is 4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID130296006
Molecular FormulaC36H43F6N9O3P2
Molecular Weight825.74 g/mol
Exact Mass825.29
IUPAC Name4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN1CCC(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)CC1c1cc(Nc2ncc(C(F)(F)F)c(NC3CCCO3)n2)ccc1P(C)(C)=O
InChIInChI=1S/C36H43F6N9O3P2/c1-51-15-14-23(45-31-26(35(37,38)39)19-43-33(49-31)46-21-8-11-24(12-9-21)55(2,3)52)18-28(51)25-17-22(10-13-29(25)56(4,5)53)47-34-44-20-27(36(40,41)42)32(50-34)48-30-7-6-16-54-30/h8-13,17,19-20,23,28,30H,6-7,14-16,18H2,1-5H3,(H2,43,45,46,49)(H2,44,47,48,50)
InChIKeyDBYSPJOLBZMLLI-UHFFFAOYSA-N
XLogP8.08
TPSA146.29 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.74
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-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-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 130296006) is 4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CN1CCC(Nc2nc(Nc3ccc(P(C)(C)=O)cc3)ncc2C(F)(F)F)CC1c1cc(Nc2ncc(C(F)(F)F)c(NC3CCCO3)n2)ccc1P(C)(C)=O.
What is the InChIKey of 4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is DBYSPJOLBZMLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F6N9O3P2/c1-51-15-14-23(45-31-26(35(37,38)39)19-43-33(49-31)46-21-8-11-24(12-9-21)55(2,3)52)18-28(51)25-17-22(10-13-29(25)56(4,5)53)47-34-44-20-27(36(40,41)42)32(50-34)48-30-7-6-16-54-30/h8-13,17,19-20,23,28,30H,6-7,14-16,18H2,1-5H3,(H2,43,45,46,49)(H2,44,47,48,50).
What are the key properties of 4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 825.74 g/mol, XLogP of 8.08, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-dimethylphosphoryl-5-[[4-(oxolan-2-ylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-methylpiperidin-4-yl]-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 130296006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).