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

C33H44BrN6O5P — CID 155431145

IUPAC5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCCO4)n2)c(OC)cc1N1CCC(N2CC(COC)C2)CC1
InChIInChI=1S/C33H44BrN6O5P/c1-6-22-15-26(29(43-3)16-27(22)39-11-9-23(10-12-39)40-18-21(19-40)20-42-2)37-33-35-17-24(34)32(38-33)36-25-7-8-28-30(45-14-13-44-28)31(25)46(4,5)41/h7-8,15-17,21,23H,6,9-14,18-20H2,1-5H3,(H2,35,36,37,38)
InChIKeyUONDVVKSMJBXOP-UHFFFAOYSA-N
MW715.63 g/mol
LogP5.86
Rot. Bonds11

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

5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (PubChem CID 155431145) has the molecular formula C33H44BrN6O5P and a molecular weight of 715.63 g/mol. Its IUPAC name is 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
PubChem CID155431145
Molecular FormulaC33H44BrN6O5P
Molecular Weight715.63 g/mol
Exact Mass714.23
IUPAC Name5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
SMILESCCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCCO4)n2)c(OC)cc1N1CCC(N2CC(COC)C2)CC1
InChIInChI=1S/C33H44BrN6O5P/c1-6-22-15-26(29(43-3)16-27(22)39-11-9-23(10-12-39)40-18-21(19-40)20-42-2)37-33-35-17-24(34)32(38-33)36-25-7-8-28-30(45-14-13-44-28)31(25)46(4,5)41/h7-8,15-17,21,23H,6,9-14,18-20H2,1-5H3,(H2,35,36,37,38)
InChIKeyUONDVVKSMJBXOP-UHFFFAOYSA-N
XLogP5.86
TPSA110.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.63
LogP ≤ 55.86
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-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine (CID 155431145) is 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]phenyl]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-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCCO4)n2)c(OC)cc1N1CCC(N2CC(COC)C2)CC1.
What is the InChIKey of 5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is UONDVVKSMJBXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44BrN6O5P/c1-6-22-15-26(29(43-3)16-27(22)39-11-9-23(10-12-39)40-18-21(19-40)20-42-2)37-33-35-17-24(34)32(38-33)36-25-7-8-28-30(45-14-13-44-28)31(25)46(4,5)41/h7-8,15-17,21,23H,6,9-14,18-20H2,1-5H3,(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-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(5-dimethylphosphoryl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 715.63 g/mol, XLogP of 5.86, 11 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-[5-ethyl-2-methoxy-4-[4-[3-(methoxymethyl)azetidin-1-yl]piperidin-1-yl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155431145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).