tert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate

C27H27Cl3N6O4 — CID 135402977

IUPACtert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(=O)CNC(=O)OC(C)(C)C)cc3)[nH]c(=O)c12
InChIInChI=1S/C27H27Cl3N6O4/c1-5-19-22-24(36(35-19)23-17(29)11-15(28)12-18(23)30)33-20(34-25(22)38)10-14-6-8-16(9-7-14)32-21(37)13-31-26(39)40-27(2,3)4/h6-9,11-12H,5,10,13H2,1-4H3,(H,31,39)(H,32,37)(H,33,34,38)
InChIKeyAOPVKMUMEMDUCK-UHFFFAOYSA-N
MW605.91 g/mol
LogP5.69
Rot. Bonds7

About tert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate (PubChem CID 135402977) has the molecular formula C27H27Cl3N6O4 and a molecular weight of 605.91 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate
PubChem CID135402977
Molecular FormulaC27H27Cl3N6O4
Molecular Weight605.91 g/mol
Exact Mass604.12
IUPAC Nametert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate
SMILESCCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(=O)CNC(=O)OC(C)(C)C)cc3)[nH]c(=O)c12
InChIInChI=1S/C27H27Cl3N6O4/c1-5-19-22-24(36(35-19)23-17(29)11-15(28)12-18(23)30)33-20(34-25(22)38)10-14-6-8-16(9-7-14)32-21(37)13-31-26(39)40-27(2,3)4/h6-9,11-12H,5,10,13H2,1-4H3,(H,31,39)(H,32,37)(H,33,34,38)
InChIKeyAOPVKMUMEMDUCK-UHFFFAOYSA-N
XLogP5.69
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.91
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate (CID 135402977) is tert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate is CCc1nn(-c2c(Cl)cc(Cl)cc2Cl)c2nc(Cc3ccc(NC(=O)CNC(=O)OC(C)(C)C)cc3)[nH]c(=O)c12.
What is the InChIKey of tert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is AOPVKMUMEMDUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl3N6O4/c1-5-19-22-24(36(35-19)23-17(29)11-15(28)12-18(23)30)33-20(34-25(22)38)10-14-6-8-16(9-7-14)32-21(37)13-31-26(39)40-27(2,3)4/h6-9,11-12H,5,10,13H2,1-4H3,(H,31,39)(H,32,37)(H,33,34,38).
What are the key properties of tert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 605.91 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[3-ethyl-4-oxo-1-(2,4,6-trichlorophenyl)-5H-pyrazolo[5,4-d]pyrimidin-6-yl]methyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 135402977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).