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

C33H36N6O4 — CID 144728059

IUPACethane;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.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6c(C(=O)O)cccc56)cnn4c3)cc2)CC1
InChIInChI=1S/C31H30N6O4.C2H6/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;1-2/h4-12,17-19H,13-16H2,1-3H3,(H,38,39);1-2H3
InChIKeyLFMDGJTUXWSNKC-UHFFFAOYSA-N
MW580.69 g/mol
LogP6.39
Rot. Bonds4

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

ethane;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 144728059) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is ethane;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 Nameethane;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 CID144728059
Molecular FormulaC33H36N6O4
Molecular Weight580.69 g/mol
Exact Mass580.28
IUPAC Nameethane;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.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6c(C(=O)O)cccc56)cnn4c3)cc2)CC1
InChIInChI=1S/C31H30N6O4.C2H6/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;1-2/h4-12,17-19H,13-16H2,1-3H3,(H,38,39);1-2H3
InChIKeyLFMDGJTUXWSNKC-UHFFFAOYSA-N
XLogP6.39
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;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 ethane;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 144728059) is ethane;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 ethane;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 ethane;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.CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5ccnc6c(C(=O)O)cccc56)cnn4c3)cc2)CC1.
What is the InChIKey of ethane;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 LFMDGJTUXWSNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O4.C2H6/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;1-2/h4-12,17-19H,13-16H2,1-3H3,(H,38,39);1-2H3.
What are the key properties of ethane;4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylic acid?
ethane;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 580.69 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;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 144728059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).