ethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid

C21H27N6O6P — CID 165397860

IUPACethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid
SMILESCCOP(=O)(O)c1ccc(CNc2ncnc3c(C(=O)NC)nn(C(=O)OC(C)(C)C)c23)cc1
InChIInChI=1S/C21H27N6O6P/c1-6-32-34(30,31)14-9-7-13(8-10-14)11-23-18-17-15(24-12-25-18)16(19(28)22-5)26-27(17)20(29)33-21(2,3)4/h7-10,12H,6,11H2,1-5H3,(H,22,28)(H,30,31)(H,23,24,25)
InChIKeyVCRQKINTIDPBQM-UHFFFAOYSA-N
MW490.46 g/mol
LogP2.43
Rot. Bonds7

About ethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid

ethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid (PubChem CID 165397860) has the molecular formula C21H27N6O6P and a molecular weight of 490.46 g/mol. Its IUPAC name is ethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid.

Molecular Properties

Compound Nameethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid
PubChem CID165397860
Molecular FormulaC21H27N6O6P
Molecular Weight490.46 g/mol
Exact Mass490.17
IUPAC Nameethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid
SMILESCCOP(=O)(O)c1ccc(CNc2ncnc3c(C(=O)NC)nn(C(=O)OC(C)(C)C)c23)cc1
InChIInChI=1S/C21H27N6O6P/c1-6-32-34(30,31)14-9-7-13(8-10-14)11-23-18-17-15(24-12-25-18)16(19(28)22-5)26-27(17)20(29)33-21(2,3)4/h7-10,12H,6,11H2,1-5H3,(H,22,28)(H,30,31)(H,23,24,25)
InChIKeyVCRQKINTIDPBQM-UHFFFAOYSA-N
XLogP2.43
TPSA157.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[[[3-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]boronic acid
CID 165130518
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
acetaldehyde;[4-[[[7-(methylcarbamoyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 165130533
tert-butyl 2-[[4-(methylcarbamoyl)phenyl]methylamino]acetate
CID 112731305
N-benzyl-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-amine
CID 141034362
ethyl 6-(benzylamino)-7H-purine-8-carboxylate
CID 89439448
ethyl 5-chloro-6-[(4-methoxyphenyl)methylamino]pyrimidine-4-carboxylate
CID 78358134
[(2R,3S,4R,5R)-5-[6-[(4-acetamidophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 71372463
9-ethyl-N-[(4-methylphenyl)methyl]purin-6-amine
CID 163348607
4-[[[2-(4-tert-butylphenoxy)acetyl]amino]methyl]-N-methylbenzamide
CID 55575979
4-[[(6-ethoxy-5-methylpyrimidin-4-yl)amino]methyl]phenol
CID 114332523
ethyl 1-(benzylamino)-8,9-dihydro-7H-pyrimido[5,4-a]pyrrolizine-5-carboxylate
CID 56695854

Frequently Asked Questions

What is the IUPAC name of ethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid?
The IUPAC name of ethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid (CID 165397860) is ethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid.
What is the SMILES notation for ethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid?
The canonical SMILES for ethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid is CCOP(=O)(O)c1ccc(CNc2ncnc3c(C(=O)NC)nn(C(=O)OC(C)(C)C)c23)cc1.
What is the InChIKey of ethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid?
The InChIKey is VCRQKINTIDPBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N6O6P/c1-6-32-34(30,31)14-9-7-13(8-10-14)11-23-18-17-15(24-12-25-18)16(19(28)22-5)26-27(17)20(29)33-21(2,3)4/h7-10,12H,6,11H2,1-5H3,(H,22,28)(H,30,31)(H,23,24,25).
What are the key properties of ethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid?
ethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid has a molecular weight of 490.46 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[4-[[[3-(methylcarbamoyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]methyl]phenyl]phosphinic acid is sourced from PubChem (CID 165397860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).