tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C46H62ClN13O4 — CID 159117300

IUPACtert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cnn3c(Cl)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.Cn1cc(-c2cnn3c(NC4CCCCC4)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C26H37N7O2.C20H25ClN6O2/c1-26(2,3)35-25(34)32-12-8-9-18(17-32)22-13-23(29-20-10-6-5-7-11-20)33-24(30-22)21(15-28-33)19-14-27-31(4)16-19;1-20(2,3)29-19(28)26-7-5-6-13(12-26)16-8-17(21)27-18(24-16)15(10-23-27)14-9-22-25(4)11-14/h13-16,18,20,29H,5-12,17H2,1-4H3;8-11,13H,5-7,12H2,1-4H3
InChIKeyKFGCLJBDKOECBF-UHFFFAOYSA-N
MW896.54 g/mol
LogP8.89
Rot. Bonds6

About tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 159117300) has the molecular formula C46H62ClN13O4 and a molecular weight of 896.54 g/mol. Its IUPAC name is tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID159117300
Molecular FormulaC46H62ClN13O4
Molecular Weight896.54 g/mol
Exact Mass895.47
IUPAC Nametert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cnn3c(Cl)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.Cn1cc(-c2cnn3c(NC4CCCCC4)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C26H37N7O2.C20H25ClN6O2/c1-26(2,3)35-25(34)32-12-8-9-18(17-32)22-13-23(29-20-10-6-5-7-11-20)33-24(30-22)21(15-28-33)19-14-27-31(4)16-19;1-20(2,3)29-19(28)26-7-5-6-13(12-26)16-8-17(21)27-18(24-16)15(10-23-27)14-9-22-25(4)11-14/h13-16,18,20,29H,5-12,17H2,1-4H3;8-11,13H,5-7,12H2,1-4H3
InChIKeyKFGCLJBDKOECBF-UHFFFAOYSA-N
XLogP8.89
TPSA167.13 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.54
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 3-[7-[bis(ethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;3-(1-methylpyrazol-4-yl)-5-piperidin-3-yl-6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 157898557
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;tert-butyl 2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine-1-carboxylate;tert-butyl 6-[2-amino-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-4-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate;4-chloro-6-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-amine;deuterioethane;2,2,2-trifluoroacetaldehyde
CID 158914021
Tert-butyl 4-[4-[1-[(6-chloroimidazo[1,2-b]pyridazin-3-yl)methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[3-[[6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]pyrazolo[4,5-b]pyridin-1-yl]methyl]imidazo[1,2-b]pyridazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-[[6-(trifluoromethyl)imidazo[1,2-b]pyridazin-3-yl]methyl]pyrazolo[4,5-b]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 160026379
tert-butyl 4-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;N-methyl-N-[1-(2-methylpropyl)piperidin-4-yl]-2-[4-[[8-[1-(4,4,4-trifluorobutanoyl)-3,6-dihydro-2H-pyridin-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]acetamide;8-(1,2,3,6-tetrahydropyridin-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;hydrochloride
CID 161297169
Tert-butyl 3-[7-[(2-ethylpyrazol-3-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758507
Tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-(pyrazin-2-ylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758516
Tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758549
Tert-butyl 3-[3-(1-methylpyrazol-4-yl)-7-[[5-(1,4,5,6-tetrahydropyrimidin-2-yl)-2-pyridinyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758557
Tert-butyl 3-[7-[(5-bromopyrimidin-2-yl)amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57758562
Tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57891229
Tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57891234
Tert-butyl 3-[7-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57891247

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 159117300) is tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is Cn1cc(-c2cnn3c(Cl)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.Cn1cc(-c2cnn3c(NC4CCCCC4)cc(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.
What is the InChIKey of tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is KFGCLJBDKOECBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N7O2.C20H25ClN6O2/c1-26(2,3)35-25(34)32-12-8-9-18(17-32)22-13-23(29-20-10-6-5-7-11-20)33-24(30-22)21(15-28-33)19-14-27-31(4)16-19;1-20(2,3)29-19(28)26-7-5-6-13(12-26)16-8-17(21)27-18(24-16)15(10-23-27)14-9-22-25(4)11-14/h13-16,18,20,29H,5-12,17H2,1-4H3;8-11,13H,5-7,12H2,1-4H3.
What are the key properties of tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 896.54 g/mol, XLogP of 8.89, 6 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-chloro-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-(cyclohexylamino)-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159117300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).