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

C32H42BrN6O5P — CID 155431136

IUPAC5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine
SMILESCCOC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIInChI=1S/C32H42BrN6O5P/c1-6-42-22-18-39(19-22)21-9-11-38(12-10-21)26-16-28(41-3)25(15-20(26)2)36-32-34-17-23(33)31(37-32)35-24-7-8-27-29(44-14-13-43-27)30(24)45(4,5)40/h7-8,15-17,21-22H,6,9-14,18-19H2,1-5H3,(H2,34,35,36,37)
InChIKeyAMWUVEWQONIXQF-UHFFFAOYSA-N
MW701.60 g/mol
LogP5.75
Rot. Bonds10

About 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-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-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine (PubChem CID 155431136) has the molecular formula C32H42BrN6O5P and a molecular weight of 701.60 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-ethoxyazetidin-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-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine
PubChem CID155431136
Molecular FormulaC32H42BrN6O5P
Molecular Weight701.60 g/mol
Exact Mass700.21
IUPAC Name5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine
SMILESCCOC1CN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
InChIInChI=1S/C32H42BrN6O5P/c1-6-42-22-18-39(19-22)21-9-11-38(12-10-21)26-16-28(41-3)25(15-20(26)2)36-32-34-17-23(33)31(37-32)35-24-7-8-27-29(44-14-13-43-27)30(24)45(4,5)40/h7-8,15-17,21-22H,6,9-14,18-19H2,1-5H3,(H2,34,35,36,37)
InChIKeyAMWUVEWQONIXQF-UHFFFAOYSA-N
XLogP5.75
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500701.60
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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-ethoxyazetidin-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-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine (CID 155431136) is 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[4-[4-(3-ethoxyazetidin-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-ethoxyazetidin-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-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine is CCOC1CN(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-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine?
The InChIKey is AMWUVEWQONIXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42BrN6O5P/c1-6-42-22-18-39(19-22)21-9-11-38(12-10-21)26-16-28(41-3)25(15-20(26)2)36-32-34-17-23(33)31(37-32)35-24-7-8-27-29(44-14-13-43-27)30(24)45(4,5)40/h7-8,15-17,21-22H,6,9-14,18-19H2,1-5H3,(H2,34,35,36,37).
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-ethoxyazetidin-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-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine has a molecular weight of 701.60 g/mol, XLogP of 5.75, 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-ethoxyazetidin-1-yl)piperidin-1-yl]-2-methoxy-5-methylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155431136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).