5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

C34H47ClN7O2P — CID 167437055

IUPAC5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCCc1cc(Nc2ncc(Cl)c(Nc3ccc(C)c(C)c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC3CC2CN3C)CC1
InChIInChI=1S/C34H47ClN7O2P/c1-8-23-15-29(31(44-5)17-30(23)41-13-11-24(12-14-41)42-20-25-16-26(42)19-40(25)4)38-34-36-18-27(35)33(39-34)37-28-10-9-21(2)22(3)32(28)45(6,7)43/h9-10,15,17-18,24-26H,8,11-14,16,19-20H2,1-7H3,(H2,36,37,38,39)
InChIKeyZNRZIZBLMKAHHG-UHFFFAOYSA-N
MW652.22 g/mol
LogP6.41
Rot. Bonds9

About 5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 167437055) has the molecular formula C34H47ClN7O2P and a molecular weight of 652.22 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
PubChem CID167437055
Molecular FormulaC34H47ClN7O2P
Molecular Weight652.22 g/mol
Exact Mass651.32
IUPAC Name5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCCc1cc(Nc2ncc(Cl)c(Nc3ccc(C)c(C)c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC3CC2CN3C)CC1
InChIInChI=1S/C34H47ClN7O2P/c1-8-23-15-29(31(44-5)17-30(23)41-13-11-24(12-14-41)42-20-25-16-26(42)19-40(25)4)38-34-36-18-27(35)33(39-34)37-28-10-9-21(2)22(3)32(28)45(6,7)43/h9-10,15,17-18,24-26H,8,11-14,16,19-20H2,1-7H3,(H2,36,37,38,39)
InChIKeyZNRZIZBLMKAHHG-UHFFFAOYSA-N
XLogP6.41
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.22
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 167437055) is 5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Cl)c(Nc3ccc(C)c(C)c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CC3CC2CN3C)CC1.
What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is ZNRZIZBLMKAHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47ClN7O2P/c1-8-23-15-29(31(44-5)17-30(23)41-13-11-24(12-14-41)42-20-25-16-26(42)19-40(25)4)38-34-36-18-27(35)33(39-34)37-28-10-9-21(2)22(3)32(28)45(6,7)43/h9-10,15,17-18,24-26H,8,11-14,16,19-20H2,1-7H3,(H2,36,37,38,39).
What are the key properties of 5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 652.22 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 167437055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).