5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine

C32H44BrN10O2P — CID 155427035

IUPAC5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine
SMILESCCc1cc(Nc2ncc(Br)c(Nc3ccn4ncnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CC)CC2)CC1
InChIInChI=1S/C32H44BrN10O2P/c1-6-22-18-26(28(45-3)19-27(22)42-11-8-23(9-12-42)41-16-14-40(7-2)15-17-41)38-32-34-20-24(33)30(39-32)37-25-10-13-43-31(35-21-36-43)29(25)46(4,5)44/h10,13,18-21,23H,6-9,11-12,14-17H2,1-5H3,(H2,34,37,38,39)
InChIKeyJUYKHRHYCJESLX-UHFFFAOYSA-N
MW711.65 g/mol
LogP5.19
Rot. Bonds10

About 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine

5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine (PubChem CID 155427035) has the molecular formula C32H44BrN10O2P and a molecular weight of 711.65 g/mol. Its IUPAC name is 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine
PubChem CID155427035
Molecular FormulaC32H44BrN10O2P
Molecular Weight711.65 g/mol
Exact Mass710.26
IUPAC Name5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine
SMILESCCc1cc(Nc2ncc(Br)c(Nc3ccn4ncnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CC)CC2)CC1
InChIInChI=1S/C32H44BrN10O2P/c1-6-22-18-26(28(45-3)19-27(22)42-11-8-23(9-12-42)41-16-14-40(7-2)15-17-41)38-32-34-20-24(33)30(39-32)37-25-10-13-43-31(35-21-36-43)29(25)46(4,5)44/h10,13,18-21,23H,6-9,11-12,14-17H2,1-5H3,(H2,34,37,38,39)
InChIKeyJUYKHRHYCJESLX-UHFFFAOYSA-N
XLogP5.19
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500711.65
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine (CID 155427035) is 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccn4ncnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CC)CC2)CC1.
What is the InChIKey of 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine?
The InChIKey is JUYKHRHYCJESLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44BrN10O2P/c1-6-22-18-26(28(45-3)19-27(22)42-11-8-23(9-12-42)41-16-14-40(7-2)15-17-41)38-32-34-20-24(33)30(39-32)37-25-10-13-43-31(35-21-36-43)29(25)46(4,5)44/h10,13,18-21,23H,6-9,11-12,14-17H2,1-5H3,(H2,34,37,38,39).
What are the key properties of 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine?
5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine has a molecular weight of 711.65 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(8-dimethylphosphoryl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2-N-[5-ethyl-4-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-methoxyphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 155427035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).