tert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

C31H43N7O5S — CID 168962444

IUPACtert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCCCC1NC(=O)c1cc(-c2cnn3cc(N4CCN(C(=O)OC(C)(C)C)CC4)cnc23)cs1
InChIInChI=1S/C31H43N7O5S/c1-30(2,3)42-28(40)35-24-10-8-7-9-23(24)34-27(39)25-15-20(19-44-25)22-17-33-38-18-21(16-32-26(22)38)36-11-13-37(14-12-36)29(41)43-31(4,5)6/h15-19,23-24H,7-14H2,1-6H3,(H,34,39)(H,35,40)
InChIKeyIGTBKTSITITXQX-UHFFFAOYSA-N
MW625.80 g/mol
LogP5.08
Rot. Bonds5

About tert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 168962444) has the molecular formula C31H43N7O5S and a molecular weight of 625.80 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
PubChem CID168962444
Molecular FormulaC31H43N7O5S
Molecular Weight625.80 g/mol
Exact Mass625.30
IUPAC Nametert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NC1CCCCC1NC(=O)c1cc(-c2cnn3cc(N4CCN(C(=O)OC(C)(C)C)CC4)cnc23)cs1
InChIInChI=1S/C31H43N7O5S/c1-30(2,3)42-28(40)35-24-10-8-7-9-23(24)34-27(39)25-15-20(19-44-25)22-17-33-38-18-21(16-32-26(22)38)36-11-13-37(14-12-36)29(41)43-31(4,5)6/h15-19,23-24H,7-14H2,1-6H3,(H,34,39)(H,35,40)
InChIKeyIGTBKTSITITXQX-UHFFFAOYSA-N
XLogP5.08
TPSA130.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.80
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[6-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-N-pentan-3-ylthiophene-2-carboxamide
CID 168962401
[2-methyl-1-[[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carbonyl]amino]propan-2-yl]azanium
CID 59604043
ethane;5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 145001741
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane
CID 144698217
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylpiperazin-1-yl)piperidine-1-carboxylate
CID 159155234
tert-butyl N-[(1R,2R)-2-[(1-tert-butylpyrazole-4-carbonyl)amino]cycloheptyl]carbamate
CID 71886712
tert-butyl 4-[4-(4-methylpiperazin-1-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 169092669
tert-butyl N-[(1S,2R)-2-[(5-methyl-1H-pyrazol-3-yl)amino]cyclohexyl]carbamate
CID 175178885
tert-butyl N-[2-(pyridine-2-carbonylamino)cyclohexyl]carbamate
CID 22986749
methane;[3-(methylamino)pyrrolidin-1-yl]-[4-[6-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanone
CID 157463106
tert-butyl 4-[6-[[7-cyclopentyl-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 166562981
tert-butyl 4-[1-(3-amino-6-chloropyridazin-4-yl)pyrazol-4-yl]piperazine-1-carboxylate
CID 170625882

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (CID 168962444) is tert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NC1CCCCC1NC(=O)c1cc(-c2cnn3cc(N4CCN(C(=O)OC(C)(C)C)CC4)cnc23)cs1.
What is the InChIKey of tert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The InChIKey is IGTBKTSITITXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O5S/c1-30(2,3)42-28(40)35-24-10-8-7-9-23(24)34-27(39)25-15-20(19-44-25)22-17-33-38-18-21(16-32-26(22)38)36-11-13-37(14-12-36)29(41)43-31(4,5)6/h15-19,23-24H,7-14H2,1-6H3,(H,34,39)(H,35,40).
What are the key properties of tert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 625.80 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]thiophen-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 168962444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).