4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine

C38H57N8O2PSi — CID 172541470

IUPAC4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCCc1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3ccn(COCC[Si](C)(C)C)c3n2)c(C)cc1N1CCC(N2CCNCC2)CC1
InChIInChI=1S/C38H57N8O2PSi/c1-8-29-26-33(28(2)25-34(29)45-18-13-30(14-19-45)44-21-16-39-17-22-44)41-38-42-36(40-32-11-9-10-12-35(32)49(3,4)47)31-15-20-46(37(31)43-38)27-48-23-24-50(5,6)7/h9-12,15,20,25-26,30,39H,8,13-14,16-19,21-24,27H2,1-7H3,(H2,40,41,42,43)
InChIKeyPSVQLTNZUNCDFD-UHFFFAOYSA-N
MW716.99 g/mol
LogP7.22
Rot. Bonds13

About 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 172541470) has the molecular formula C38H57N8O2PSi and a molecular weight of 716.99 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID172541470
Molecular FormulaC38H57N8O2PSi
Molecular Weight716.99 g/mol
Exact Mass716.41
IUPAC Name4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCCc1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3ccn(COCC[Si](C)(C)C)c3n2)c(C)cc1N1CCC(N2CCNCC2)CC1
InChIInChI=1S/C38H57N8O2PSi/c1-8-29-26-33(28(2)25-34(29)45-18-13-30(14-19-45)44-21-16-39-17-22-44)41-38-42-36(40-32-11-9-10-12-35(32)49(3,4)47)31-15-20-46(37(31)43-38)27-48-23-24-50(5,6)7/h9-12,15,20,25-26,30,39H,8,13-14,16-19,21-24,27H2,1-7H3,(H2,40,41,42,43)
InChIKeyPSVQLTNZUNCDFD-UHFFFAOYSA-N
XLogP7.22
TPSA99.58 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.99
LogP ≤ 57.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 172541327
tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 172541270
4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine
CID 172541393
2-chloro-N-(2-dimethylphosphoryl-5-ethenylphenyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 156755773
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide
CID 176856572
methyl 4-(2-dimethylphosphorylanilino)-2-[5-ethyl-2-methoxy-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]anilino]pyrimidine-5-carboxylate
CID 172541403
5-bromo-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-N-[2-(1-oxo-1λ5-phospholan-1-yl)phenyl]pyrimidine-2,4-diamine
CID 166067654
2-N-[2,5-diethyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2,3-dihydro-1H-indol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014585
1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one
CID 167272762
4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine
CID 156725993
5-bromo-4-N-[4-(5-cyclopropylpyrimidin-2-yl)-2-dimethylphosphorylphenyl]-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 166504334
(E)-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-piperidin-1-ylbut-2-enamide
CID 176856571

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 172541470) is 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine is CCc1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3ccn(COCC[Si](C)(C)C)c3n2)c(C)cc1N1CCC(N2CCNCC2)CC1.
What is the InChIKey of 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is PSVQLTNZUNCDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N8O2PSi/c1-8-29-26-33(28(2)25-34(29)45-18-13-30(14-19-45)44-21-16-39-17-22-44)41-38-42-36(40-32-11-9-10-12-35(32)49(3,4)47)31-15-20-46(37(31)43-38)27-48-23-24-50(5,6)7/h9-12,15,20,25-26,30,39H,8,13-14,16-19,21-24,27H2,1-7H3,(H2,40,41,42,43).
What are the key properties of 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 716.99 g/mol, XLogP of 7.22, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methyl-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 172541470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).