5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine

C33H45BrN7O4P — CID 155412695

IUPAC5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine
SMILESCCN(C)C1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIInChI=1S/C33H45BrN7O4P/c1-7-39(3)23-19-41(20-23)22-10-12-40(13-11-22)27-17-29(43-4)26(16-21(27)2)37-33-35-18-24(34)32(38-33)36-25-8-9-28-30(45-15-14-44-28)31(25)46(5,6)42/h8-9,16-18,22-23H,7,10-15,19-20H2,1-6H3,(H2,35,36,37,38)
InChIKeyJLJXGJHSKZFSRB-UHFFFAOYSA-N
MW714.65 g/mol
LogP5.67
Rot. Bonds10

About 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine (PubChem CID 155412695) has the molecular formula C33H45BrN7O4P and a molecular weight of 714.65 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine
PubChem CID155412695
Molecular FormulaC33H45BrN7O4P
Molecular Weight714.65 g/mol
Exact Mass713.25
IUPAC Name5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine
SMILESCCN(C)C1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIInChI=1S/C33H45BrN7O4P/c1-7-39(3)23-19-41(20-23)22-10-12-40(13-11-22)27-17-29(43-4)26(16-21(27)2)37-33-35-18-24(34)32(38-33)36-25-8-9-28-30(45-15-14-44-28)31(25)46(5,6)42/h8-9,16-18,22-23H,7,10-15,19-20H2,1-6H3,(H2,35,36,37,38)
InChIKeyJLJXGJHSKZFSRB-UHFFFAOYSA-N
XLogP5.67
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.65
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]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-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine (CID 155412695) is 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine is CCN(C)C1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1.
What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine?
The InChIKey is JLJXGJHSKZFSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45BrN7O4P/c1-7-39(3)23-19-41(20-23)22-10-12-40(13-11-22)27-17-29(43-4)26(16-21(27)2)37-33-35-18-24(34)32(38-33)36-25-8-9-28-30(45-15-14-44-28)31(25)46(5,6)42/h8-9,16-18,22-23H,7,10-15,19-20H2,1-6H3,(H2,35,36,37,38).
What are the key properties of 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine has a molecular weight of 714.65 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-[3-[ethyl(methyl)amino]azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155412695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).