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

C54H58BrN11O6 — CID 159500400

IUPACtert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)CC1.CCOC(=O)c1cccc2c(-c3cnn4cc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cc5)cnc34)ccnc12
InChIInChI=1S/C33H34N6O4.C21H24BrN5O2/c1-5-42-31(40)27-8-6-7-26-25(13-14-34-29(26)27)28-20-36-39-21-23(19-35-30(28)39)22-9-11-24(12-10-22)37-15-17-38(18-16-37)32(41)43-33(2,3)4;1-21(2,3)29-20(28)26-10-8-25(9-11-26)17-6-4-15(5-7-17)16-12-23-19-18(22)13-24-27(19)14-16/h6-14,19-21H,5,15-18H2,1-4H3;4-7,12-14H,8-11H2,1-3H3
InChIKeyLZHUGTJLVUSWJD-UHFFFAOYSA-N
MW1037.03 g/mol
LogP10.06
Rot. Bonds7

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

tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate (PubChem CID 159500400) has the molecular formula C54H58BrN11O6 and a molecular weight of 1037.03 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate
PubChem CID159500400
Molecular FormulaC54H58BrN11O6
Molecular Weight1037.03 g/mol
Exact Mass1035.38
IUPAC Nametert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)CC1.CCOC(=O)c1cccc2c(-c3cnn4cc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cc5)cnc34)ccnc12
InChIInChI=1S/C33H34N6O4.C21H24BrN5O2/c1-5-42-31(40)27-8-6-7-26-25(13-14-34-29(26)27)28-20-36-39-21-23(19-35-30(28)39)22-9-11-24(12-10-22)37-15-17-38(18-16-37)32(41)43-33(2,3)4;1-21(2,3)29-20(28)26-10-8-25(9-11-26)17-6-4-15(5-7-17)16-12-23-19-18(22)13-24-27(19)14-16/h6-14,19-21H,5,15-18H2,1-4H3;4-7,12-14H,8-11H2,1-3H3
InChIKeyLZHUGTJLVUSWJD-UHFFFAOYSA-N
XLogP10.06
TPSA165.13 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.03
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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

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Related Compounds

Ethyl 6-methyl-4-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]quinoline-3-carboxylate
CID 133359663
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 117602726
4-(6-(4-(4-(Tert-butoxycarbonyl)piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline-7-carboxylic acid
CID 117602796
Ethyl 4-(6-(4-(4-(tert-butoxycarbonyl)piperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)quinoline-7-carboxylate
CID 117603072
Ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate
CID 117603286
2-Methyl-4-[[4-(2-methylpropoxy)-6-(1-methylpyrazol-4-yl)quinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
CID 118058694
2-Methyl-4-[[4-(oxolan-3-ylmethoxy)-6-pyridin-3-ylquinazolin-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-one
CID 118058719
Tert-butyl 4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate
CID 118664820
tert-butyl (3R,5S)-4-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-3,5-dimethylpiperazine-1-carboxylate
CID 118664821
Tert-butyl 5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 118664872
tert-butyl (1S,4S)-5-[4-[3-(5-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 118664873
Tert-butyl 4-[4-[3-(4-methoxycarbonylnaphthalen-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]piperazine-1-carboxylate
CID 118665024

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate (CID 159500400) is tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)CC1.CCOC(=O)c1cccc2c(-c3cnn4cc(-c5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cc5)cnc34)ccnc12.
What is the InChIKey of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate?
The InChIKey is LZHUGTJLVUSWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O4.C21H24BrN5O2/c1-5-42-31(40)27-8-6-7-26-25(13-14-34-29(26)27)28-20-36-39-21-23(19-35-30(28)39)22-9-11-24(12-10-22)37-15-17-38(18-16-37)32(41)43-33(2,3)4;1-21(2,3)29-20(28)26-10-8-25(9-11-26)17-6-4-15(5-7-17)16-12-23-19-18(22)13-24-27(19)14-16/h6-14,19-21H,5,15-18H2,1-4H3;4-7,12-14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate?
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate has a molecular weight of 1037.03 g/mol, XLogP of 10.06, 7 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;ethyl 4-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline-8-carboxylate is sourced from PubChem (CID 159500400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).