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

C37H52N7O6P — CID 172541403

IUPACmethyl 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
SMILESCCc1cc(Nc2ncc(C(=O)OC)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C37H52N7O6P/c1-9-25-22-29(40-35-38-24-27(34(45)49-6)33(41-35)39-28-12-10-11-13-32(28)51(7,8)47)31(48-5)23-30(25)43-16-14-26(15-17-43)42-18-20-44(21-19-42)36(46)50-37(2,3)4/h10-13,22-24,26H,9,14-21H2,1-8H3,(H2,38,39,40,41)
InChIKeyVFXVDKHHDYJRFT-UHFFFAOYSA-N
MW721.84 g/mol
LogP6.09
Rot. Bonds10

About 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

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 (PubChem CID 172541403) has the molecular formula C37H52N7O6P and a molecular weight of 721.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID172541403
Molecular FormulaC37H52N7O6P
Molecular Weight721.84 g/mol
Exact Mass721.37
IUPAC Namemethyl 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
SMILESCCc1cc(Nc2ncc(C(=O)OC)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C37H52N7O6P/c1-9-25-22-29(40-35-38-24-27(34(45)49-6)33(41-35)39-28-12-10-11-13-32(28)51(7,8)47)31(48-5)23-30(25)43-16-14-26(15-17-43)42-18-20-44(21-19-42)36(46)50-37(2,3)4/h10-13,22-24,26H,9,14-21H2,1-8H3,(H2,38,39,40,41)
InChIKeyVFXVDKHHDYJRFT-UHFFFAOYSA-N
XLogP6.09
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.84
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

tert-butyl 4-[1-[2-acetyl-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 167273696
tert-butyl 4-[1-[2-amino-4-[[5-bromo-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856611
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
1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one
CID 167272762
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
tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856559
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
tert-butyl 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856640
4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 167272753
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
4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine
CID 164820900
5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155240202

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(Nc2ncc(C(=O)OC)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is VFXVDKHHDYJRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N7O6P/c1-9-25-22-29(40-35-38-24-27(34(45)49-6)33(41-35)39-28-12-10-11-13-32(28)51(7,8)47)31(48-5)23-30(25)43-16-14-26(15-17-43)42-18-20-44(21-19-42)36(46)50-37(2,3)4/h10-13,22-24,26H,9,14-21H2,1-8H3,(H2,38,39,40,41).
What are the key properties of 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?
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 has a molecular weight of 721.84 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172541403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).