tert-butyl 4-[4-[3-(7-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-7-carboxylic acid

C62H61N13O7 — CID 160680549

IUPACtert-butyl 4-[4-[3-(7-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-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6cc(C(=O)O)ccc56)cnn4c3)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6cc(C(N)=O)ccc56)cnn4c3)cc2)CC1
InChIInChI=1S/C31H31N7O3.C31H30N6O4/c1-31(2,3)41-30(40)37-14-12-36(13-15-37)23-7-4-20(5-8-23)22-17-34-29-26(18-35-38(29)19-22)24-10-11-33-27-16-21(28(32)39)6-9-25(24)27;1-31(2,3)41-30(40)36-14-12-35(13-15-36)23-7-4-20(5-8-23)22-17-33-28-26(18-34-37(28)19-22)24-10-11-32-27-16-21(29(38)39)6-9-25(24)27/h4-11,16-19H,12-15H2,1-3H3,(H2,32,39);4-11,16-19H,12-15H2,1-3H3,(H,38,39)
InChIKeyROBVTUZFHIVWNH-UHFFFAOYSA-N
MW1100.25 g/mol
LogP10.13
Rot. Bonds8

About tert-butyl 4-[4-[3-(7-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-7-carboxylic acid

tert-butyl 4-[4-[3-(7-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-7-carboxylic acid (PubChem CID 160680549) has the molecular formula C62H61N13O7 and a molecular weight of 1100.25 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(7-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-7-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(7-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-7-carboxylic acid
PubChem CID160680549
Molecular FormulaC62H61N13O7
Molecular Weight1100.25 g/mol
Exact Mass1099.48
IUPAC Nametert-butyl 4-[4-[3-(7-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-7-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6cc(C(=O)O)ccc56)cnn4c3)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6cc(C(N)=O)ccc56)cnn4c3)cc2)CC1
InChIInChI=1S/C31H31N7O3.C31H30N6O4/c1-31(2,3)41-30(40)37-14-12-36(13-15-37)23-7-4-20(5-8-23)22-17-34-29-26(18-35-38(29)19-22)24-10-11-33-27-16-21(28(32)39)6-9-25(24)27;1-31(2,3)41-30(40)36-14-12-35(13-15-36)23-7-4-20(5-8-23)22-17-33-28-26(18-34-37(28)19-22)24-10-11-32-27-16-21(29(38)39)6-9-25(24)27/h4-11,16-19H,12-15H2,1-3H3,(H2,32,39);4-11,16-19H,12-15H2,1-3H3,(H,38,39)
InChIKeyROBVTUZFHIVWNH-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-(7-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-7-carboxylic acid with MolForge

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Related Compounds

N-[2-[4-[[[1-[3-(2,4-dioxo-1,3-diazinan-1-yl)imidazo[1,2-a]pyridin-7-yl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]-6-(2-hydroxypropan-2-yl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 163399873
2-[(E)-2-(8-morpholin-4-yl-3-pyridin-3-ylimidazo[1,2-b]pyridazin-2-yl)ethenyl]quinoline-5-carboxylic acid
CID 117728489
4-[6-(4-Piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid
CID 117620471
2-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]quinazoline-7-carboxylic acid
CID 146559572
3-(N-[4-[4-amino-3-[1-[(2-fluorophenyl)methyl]indol-5-yl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]anilino)benzoic acid
CID 69291988
2-(6-(1-((S)-3-(tert-butoxycarbonylamino)pyrrolidin-1-yl)-2,2,2-trifluoroethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)quinoline-7-carboxylic acid
CID 70984597
2-[6-[2,2,2-Trifluoro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid
CID 70984598
2-[6-[(1S)-2,2,2-trifluoro-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid
CID 71469054
2-[6-[(1S)-2,2,2-trifluoro-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid
CID 89913852
2-[6-[2,2,2-trifluoro-1-[(3E)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]pyrrolidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]quinoline-7-carboxylic acid
CID 123648796
4-[(3S,4S)-3-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]piperidin-1-yl]quinoline-7-carboxylic acid
CID 139301807
6-(5-Amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxamide;6-(5-amino-3-pyridinyl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole-4-carboxylic acid
CID 157370684

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(7-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-7-carboxylic acid?
The IUPAC name of tert-butyl 4-[4-[3-(7-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-7-carboxylic acid (CID 160680549) is tert-butyl 4-[4-[3-(7-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-7-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[4-[3-(7-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-7-carboxylic acid?
The canonical SMILES for tert-butyl 4-[4-[3-(7-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-7-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6cc(C(=O)O)ccc56)cnn4c3)cc2)CC1.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6cc(C(N)=O)ccc56)cnn4c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-(7-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-7-carboxylic acid?
The InChIKey is ROBVTUZFHIVWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O3.C31H30N6O4/c1-31(2,3)41-30(40)37-14-12-36(13-15-37)23-7-4-20(5-8-23)22-17-34-29-26(18-35-38(29)19-22)24-10-11-33-27-16-21(28(32)39)6-9-25(24)27;1-31(2,3)41-30(40)36-14-12-35(13-15-36)23-7-4-20(5-8-23)22-17-33-28-26(18-34-37(28)19-22)24-10-11-32-27-16-21(29(38)39)6-9-25(24)27/h4-11,16-19H,12-15H2,1-3H3,(H2,32,39);4-11,16-19H,12-15H2,1-3H3,(H,38,39).
What are the key properties of tert-butyl 4-[4-[3-(7-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-7-carboxylic acid?
tert-butyl 4-[4-[3-(7-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-7-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-(7-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-7-carboxylic acid is sourced from PubChem (CID 160680549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).