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

C62H61N13O7 — CID 159461357

IUPACtert-butyl 4-[4-[3-(8-carbamoylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]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.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6c(C(N)=O)cccc56)cnn4c3)cc2)CC1
InChIInChI=1S/C31H31N7O3.C31H30N6O4/c1-31(2,3)41-30(40)37-15-13-36(14-16-37)22-9-7-20(8-10-22)21-17-34-29-26(18-35-38(29)19-21)23-11-12-33-27-24(23)5-4-6-25(27)28(32)39;1-31(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/h4-12,17-19H,13-16H2,1-3H3,(H2,32,39);4-12,17-19H,13-16H2,1-3H3,(H,38,39)
InChIKeyLUQBUUKYOCXZDV-UHFFFAOYSA-N
MW1100.25 g/mol
LogP10.13
Rot. Bonds8

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

tert-butyl 4-[4-[3-(8-carbamoylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid (PubChem CID 159461357) has the molecular formula C62H61N13O7 and a molecular weight of 1100.25 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(8-carbamoylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(8-carbamoylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid
PubChem CID159461357
Molecular FormulaC62H61N13O7
Molecular Weight1100.25 g/mol
Exact Mass1099.48
IUPAC Nametert-butyl 4-[4-[3-(8-carbamoylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]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.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6c(C(N)=O)cccc56)cnn4c3)cc2)CC1
InChIInChI=1S/C31H31N7O3.C31H30N6O4/c1-31(2,3)41-30(40)37-15-13-36(14-16-37)22-9-7-20(8-10-22)21-17-34-29-26(18-35-38(29)19-21)23-11-12-33-27-24(23)5-4-6-25(27)28(32)39;1-31(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/h4-12,17-19H,13-16H2,1-3H3,(H2,32,39);4-12,17-19H,13-16H2,1-3H3,(H,38,39)
InChIKeyLUQBUUKYOCXZDV-UHFFFAOYSA-N
XLogP10.13
TPSA232.11 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001100.25
LogP ≤ 510.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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

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Related Compounds

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
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
[5-[4-Amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methyl-3-pyridinyl]-[3-[1-(4-fluorophenyl)-1-hydroxyethyl]piperidin-1-yl]methanone
CID 161293571
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
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
3-[5-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 169868353
1-[(5-Fluoropyrimidin-2-yl)-([1,2,4]triazolo[4,3-a]quinoline-4-carbonyl)amino]-[1,2,4]triazolo[4,3-a]quinoline-4-carboxylic acid
CID 174241546
4-[2-Fluoro-3-[1-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]imidazo[4,5-b]pyrazin-5-yl]benzoic acid
CID 175322351
(14S,17S)-15-[1-(2,4-difluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-12-methyl-13-oxo-8,12,15,18,23-pentazatetracyclo[17.3.1.114,17.02,7]tetracosa-1(23),2(7),3,5,19,21-hexaene-6-carboxylic acid
CID 176256481
N-[2-[4-[4-[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]piperidin-4-yl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 176398627
N-[2-[4-[4-[[1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]azetidin-3-yl]methyl]piperazin-1-yl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 176398634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(8-carbamoylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid?
The IUPAC name of tert-butyl 4-[4-[3-(8-carbamoylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid (CID 159461357) is tert-butyl 4-[4-[3-(8-carbamoylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[4-[3-(8-carbamoylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid?
The canonical SMILES for tert-butyl 4-[4-[3-(8-carbamoylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]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.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6c(C(N)=O)cccc56)cnn4c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-(8-carbamoylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid?
The InChIKey is LUQBUUKYOCXZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3.C31H30N6O4/c1-31(2,3)41-30(40)37-15-13-36(14-16-37)22-9-7-20(8-10-22)21-17-34-29-26(18-35-38(29)19-21)23-11-12-33-27-24(23)5-4-6-25(27)28(32)39;1-31(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/h4-12,17-19H,13-16H2,1-3H3,(H2,32,39);4-12,17-19H,13-16H2,1-3H3,(H,38,39).
What are the key properties of tert-butyl 4-[4-[3-(8-carbamoylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid?
tert-butyl 4-[4-[3-(8-carbamoylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid has a molecular weight of 1100.25 g/mol, XLogP of 10.13, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-(8-carbamoylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid is sourced from PubChem (CID 159461357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).