tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C37H54N10O6 — CID 158338447

IUPACtert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(N)n3nccc3n2)C1.CC(C)(C)OC(=O)Nc1cc(C2CCCN(C(=O)OC(C)(C)C)C2)nc2ccnn12
InChIInChI=1S/C21H31N5O4.C16H23N5O2/c1-20(2,3)29-18(27)24-17-12-15(23-16-9-10-22-26(16)17)14-8-7-11-25(13-14)19(28)30-21(4,5)6;1-16(2,3)23-15(22)20-8-4-5-11(10-20)12-9-13(17)21-14(19-12)6-7-18-21/h9-10,12,14H,7-8,11,13H2,1-6H3,(H,24,27);6-7,9,11H,4-5,8,10,17H2,1-3H3
InChIKeyGQWIXGMZYPNGLV-UHFFFAOYSA-N
MW734.90 g/mol
LogP6.62
Rot. Bonds3

About tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 158338447) has the molecular formula C37H54N10O6 and a molecular weight of 734.90 g/mol. Its IUPAC name is tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID158338447
Molecular FormulaC37H54N10O6
Molecular Weight734.90 g/mol
Exact Mass734.42
IUPAC Nametert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(N)n3nccc3n2)C1.CC(C)(C)OC(=O)Nc1cc(C2CCCN(C(=O)OC(C)(C)C)C2)nc2ccnn12
InChIInChI=1S/C21H31N5O4.C16H23N5O2/c1-20(2,3)29-18(27)24-17-12-15(23-16-9-10-22-26(16)17)14-8-7-11-25(13-14)19(28)30-21(4,5)6;1-16(2,3)23-15(22)20-8-4-5-11(10-20)12-9-13(17)21-14(19-12)6-7-18-21/h9-10,12,14H,7-8,11,13H2,1-6H3,(H,24,27);6-7,9,11H,4-5,8,10,17H2,1-3H3
InChIKeyGQWIXGMZYPNGLV-UHFFFAOYSA-N
XLogP6.62
TPSA183.81 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.90
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate
CID 127052540
tert-butyl (3R)-3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57891446
Tert-butyl 3-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-fluoropiperidine-1-carboxylate
CID 57891253
tert-butyl (2-(5-fluoro-7-(2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-methylpentyl)carbamate
CID 118194543
Tert-butyl 4-[[6-[[5-fluoro-4-(2-methyl-3-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 130301060
Tert-butyl 4-[2-chloro-6-[(4,4-difluorocyclohexyl)amino]pyrimidin-4-yl]piperidine-1-carboxylate;tert-butyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate;methyl 4-[6-[(4,4-difluorocyclohexyl)amino]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperidine-1-carboxylate
CID 158741469
tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate;5-phenyl-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 160275399
tert-butyl N-(3-iodo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]carbamate
CID 160843075
tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 161026941
tert-butyl N-(3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate;tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 161531916
tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5,6-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;tert-butyl (3R)-3-[2-[4-(1,1-difluoroethyl)cyclohexyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate;ethane;dihydrofluoride
CID 162724029
Tert-butyl 3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 24865606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 158338447) is tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc(N)n3nccc3n2)C1.CC(C)(C)OC(=O)Nc1cc(C2CCCN(C(=O)OC(C)(C)C)C2)nc2ccnn12.
What is the InChIKey of tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is GQWIXGMZYPNGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O4.C16H23N5O2/c1-20(2,3)29-18(27)24-17-12-15(23-16-9-10-22-26(16)17)14-8-7-11-25(13-14)19(28)30-21(4,5)6;1-16(2,3)23-15(22)20-8-4-5-11(10-20)12-9-13(17)21-14(19-12)6-7-18-21/h9-10,12,14H,7-8,11,13H2,1-6H3,(H,24,27);6-7,9,11H,4-5,8,10,17H2,1-3H3.
What are the key properties of tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 734.90 g/mol, XLogP of 6.62, 3 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158338447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).