4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid

C57H52N12O6 — CID 157271598

IUPAC4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6c(C(=O)O)cccc56)cnn4c3)cc2)CC1.O=C(O)c1cccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc12
InChIInChI=1S/C31H30N6O4.C26H22N6O2/c1-31(2,3)41-30(40)36-15-13-35(14-16-36)22-9-7-20(8-10-22)21-17-33-28-26(18-34-37(28)19-21)23-11-12-32-27-24(23)5-4-6-25(27)29(38)39;33-26(34)22-3-1-2-21-20(8-9-28-24(21)22)23-15-30-32-16-18(14-29-25(23)32)17-4-6-19(7-5-17)31-12-10-27-11-13-31/h4-12,17-19H,13-16H2,1-3H3,(H,38,39);1-9,14-16,27H,10-13H2,(H,33,34)
InChIKeyAYPJKHDNGIIEQI-UHFFFAOYSA-N
MW1001.12 g/mol
LogP9.09
Rot. Bonds8

About 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid

4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid (PubChem CID 157271598) has the molecular formula C57H52N12O6 and a molecular weight of 1001.12 g/mol. Its IUPAC name is 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid
PubChem CID157271598
Molecular FormulaC57H52N12O6
Molecular Weight1001.12 g/mol
Exact Mass1000.41
IUPAC Name4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6c(C(=O)O)cccc56)cnn4c3)cc2)CC1.O=C(O)c1cccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc12
InChIInChI=1S/C31H30N6O4.C26H22N6O2/c1-31(2,3)41-30(40)36-15-13-35(14-16-36)22-9-7-20(8-10-22)21-17-33-28-26(18-34-37(28)19-21)23-11-12-32-27-24(23)5-4-6-25(27)29(38)39;33-26(34)22-3-1-2-21-20(8-9-28-24(21)22)23-15-30-32-16-18(14-29-25(23)32)17-4-6-19(7-5-17)31-12-10-27-11-13-31/h4-12,17-19H,13-16H2,1-3H3,(H,38,39);1-9,14-16,27H,10-13H2,(H,33,34)
InChIKeyAYPJKHDNGIIEQI-UHFFFAOYSA-N
XLogP9.09
TPSA208.81 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.12
LogP ≤ 59.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid with MolForge

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Related Compounds

2-[1-[5-(1,3-Dihydroisoindol-2-yl)-9-methyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl]ethylamino]benzoic acid
CID 170344452
2-[1-[5-(4,4-Dimethylpiperidin-1-yl)-9-methyl-[1,2,4]triazolo[1,5-c]quinazolin-7-yl]ethylamino]benzoic acid
CID 170344524
US11407738, Cmpd No. 512
CID 126623767
4-[6-(4-Piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid
CID 117620471
methyl 6-[4-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]piperidin-1-yl]pyridine-3-carboxylate
CID 135149149
1-[2-[[4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)cyclohexyl]amino]pyrimidin-4-yl]-4-fluoroindole-3-carboxylic acid
CID 140571854
tert-butyl N-[(3R,5R)-1-[2-[1-(cyclopropylmethyl)-6-(2-hydroxypropan-2-yl)pyrrolo[2,3-b]pyridin-2-yl]-3-methylpyrazolo[1,5-a]pyridine-6-carbonyl]-5-fluoropiperidin-3-yl]carbamate
CID 156829151
2-Methylpyrazolo[1,5-a]pyridine-3-carboxylic acid;1-(2-methylpyrazolo[1,5-a]pyridin-3-yl)-3-[2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]quinolin-6-yl]propan-1-one;[2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]quinolin-6-yl]methanamine
CID 157891494
bis(2-[4-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]ethanone);tert-butyl N-[3-[4-[[4-[2-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]carbamate;3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoic acid
CID 157923200
6-[3-Fluoro-4-[4-[[1-[1-methyl-3-(2-oxopiperidin-3-yl)indazol-6-yl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 169867161
6-[4-[1-[[1-[5-Fluoro-1-methyl-3-(2-oxo-1,3-diazinan-1-yl)indazol-6-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one
CID 169868331
3-[7-Fluoro-6-[4-[[4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 169868352

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid?
The IUPAC name of 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid (CID 157271598) is 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid.
What is the SMILES notation for 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid?
The canonical SMILES for 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6c(C(=O)O)cccc56)cnn4c3)cc2)CC1.O=C(O)c1cccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc12.
What is the InChIKey of 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid?
The InChIKey is AYPJKHDNGIIEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O4.C26H22N6O2/c1-31(2,3)41-30(40)36-15-13-35(14-16-36)22-9-7-20(8-10-22)21-17-33-28-26(18-34-37(28)19-21)23-11-12-32-27-24(23)5-4-6-25(27)29(38)39;33-26(34)22-3-1-2-21-20(8-9-28-24(21)22)23-15-30-32-16-18(14-29-25(23)32)17-4-6-19(7-5-17)31-12-10-27-11-13-31/h4-12,17-19H,13-16H2,1-3H3,(H,38,39);1-9,14-16,27H,10-13H2,(H,33,34).
What are the key properties of 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid?
4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid has a molecular weight of 1001.12 g/mol, XLogP of 9.09, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid;4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid is sourced from PubChem (CID 157271598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).