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

C32H43BrN7O4P — CID 155431350

IUPAC5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(C)(C)=O)OCCO3)n1
InChIInChI=1S/C32H43BrN7O4P/c1-20-15-25(28(42-4)16-26(20)39-11-9-21(10-12-39)40-18-22(19-40)38(2)3)36-32-34-17-23(33)31(37-32)35-24-7-8-27-29(44-14-13-43-27)30(24)45(5,6)41/h7-8,15-17,21-22H,9-14,18-19H2,1-6H3,(H2,34,35,36,37)
InChIKeyGFRPHAMKKKEOMZ-UHFFFAOYSA-N
MW700.62 g/mol
LogP5.28
Rot. Bonds9

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

5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (PubChem CID 155431350) has the molecular formula C32H43BrN7O4P and a molecular weight of 700.62 g/mol. Its IUPAC name is 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
PubChem CID155431350
Molecular FormulaC32H43BrN7O4P
Molecular Weight700.62 g/mol
Exact Mass699.23
IUPAC Name5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(C)(C)=O)OCCO3)n1
InChIInChI=1S/C32H43BrN7O4P/c1-20-15-25(28(42-4)16-26(20)39-11-9-21(10-12-39)40-18-22(19-40)38(2)3)36-32-34-17-23(33)31(37-32)35-24-7-8-27-29(44-14-13-43-27)30(24)45(5,6)41/h7-8,15-17,21-22H,9-14,18-19H2,1-6H3,(H2,34,35,36,37)
InChIKeyGFRPHAMKKKEOMZ-UHFFFAOYSA-N
XLogP5.28
TPSA104.32 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.62
LogP ≤ 55.28
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-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (CID 155431350) is 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CC(N(C)C)C3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3c(c2P(C)(C)=O)OCCO3)n1.
What is the InChIKey of 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
The InChIKey is GFRPHAMKKKEOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43BrN7O4P/c1-20-15-25(28(42-4)16-26(20)39-11-9-21(10-12-39)40-18-22(19-40)38(2)3)36-32-34-17-23(33)31(37-32)35-24-7-8-27-29(44-14-13-43-27)30(24)45(5,6)41/h7-8,15-17,21-22H,9-14,18-19H2,1-6H3,(H2,34,35,36,37).
What are the key properties of 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?
5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 700.62 g/mol, XLogP of 5.28, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-[4-[4-[3-(dimethylamino)azetidin-1-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 155431350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).