tert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate

C32H31N5O5 — CID 134365008

IUPACtert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate
SMILESCOc1ccc(-c2c(NC(=O)CNC(=O)OC(C)(C)C)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C32H31N5O5/c1-32(2,3)42-31(40)33-19-24(38)34-28-26(21-15-17-23(41-4)18-16-21)30(39)37-29(35-28)25(20-11-7-5-8-12-20)27(36-37)22-13-9-6-10-14-22/h5-18,36H,19H2,1-4H3,(H,33,40)(H,34,38)
InChIKeySJIBCDXZAHXRTK-UHFFFAOYSA-N
MW565.63 g/mol
LogP5.50
Rot. Bonds7

About tert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate (PubChem CID 134365008) has the molecular formula C32H31N5O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is tert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate
PubChem CID134365008
Molecular FormulaC32H31N5O5
Molecular Weight565.63 g/mol
Exact Mass565.23
IUPAC Nametert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate
SMILESCOc1ccc(-c2c(NC(=O)CNC(=O)OC(C)(C)C)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1
InChIInChI=1S/C32H31N5O5/c1-32(2,3)42-31(40)33-19-24(38)34-28-26(21-15-17-23(41-4)18-16-21)30(39)37-29(35-28)25(20-11-7-5-8-12-20)27(36-37)22-13-9-6-10-14-22/h5-18,36H,19H2,1-4H3,(H,33,40)(H,34,38)
InChIKeySJIBCDXZAHXRTK-UHFFFAOYSA-N
XLogP5.50
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-methoxyphenyl)-2,3-diphenyl-5-(pyridin-2-ylamino)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307447
N,N-dimethyl-2-[4-(5-methyl-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenoxy]acetamide
CID 134307713
N-(4-methoxyphenyl)-2-[5-methyl-7-oxo-3-phenyl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 138557372
[4-(5-methyl-7-oxo-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)phenyl] (2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 167055429
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]pyridine-3-carboxylic acid
CID 156529146
tert-butyl N-[2-(2,4-dimethoxyanilino)-2-oxoethyl]carbamate
CID 75526718
tert-butyl N-[2-oxo-2-[[6-(2-phenylphenoxy)-2-pyridinyl]amino]ethyl]carbamate
CID 146265063
tert-butyl N-[2-(2-chloro-4-methoxyanilino)-2-oxoethyl]carbamate
CID 86860346
tert-butyl N-[2-[2-(2,2-dimethylpropanoylamino)anilino]-2-oxoethyl]carbamate
CID 108917414
tert-butyl N-[2-[[1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]carbamate
CID 175242308
tert-butyl N-[2-[2-[[(E)-but-2-enoyl]amino]anilino]-2-oxoethyl]carbamate
CID 108917462
tert-butyl N-[2-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918228

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate (CID 134365008) is tert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate is COc1ccc(-c2c(NC(=O)CNC(=O)OC(C)(C)C)nc3c(-c4ccccc4)c(-c4ccccc4)[nH]n3c2=O)cc1.
What is the InChIKey of tert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is SJIBCDXZAHXRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O5/c1-32(2,3)42-31(40)33-19-24(38)34-28-26(21-15-17-23(41-4)18-16-21)30(39)37-29(35-28)25(20-11-7-5-8-12-20)27(36-37)22-13-9-6-10-14-22/h5-18,36H,19H2,1-4H3,(H,33,40)(H,34,38).
What are the key properties of tert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 565.63 g/mol, XLogP of 5.50, 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-[[6-(4-methoxyphenyl)-7-oxo-2,3-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 134365008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).