tert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate

C37H47N7O4 — CID 166529634

IUPACtert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1cc(N(Cc2ccc(-c3ccccn3)cc2)C(=O)OC(C)(C)C)n2ncc(C3CC3)c2n1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H47N7O4/c1-36(2,3)47-34(45)42-20-17-28(18-21-42)41(7)31-22-32(44-33(40-31)29(23-39-44)26-15-16-26)43(35(46)48-37(4,5)6)24-25-11-13-27(14-12-25)30-10-8-9-19-38-30/h8-14,19,22-23,26,28H,15-18,20-21,24H2,1-7H3
InChIKeyXVAFHVJEIMXTJH-UHFFFAOYSA-N
MW653.83 g/mol
LogP7.45
Rot. Bonds7

About tert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate

tert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate (PubChem CID 166529634) has the molecular formula C37H47N7O4 and a molecular weight of 653.83 g/mol. Its IUPAC name is tert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate
PubChem CID166529634
Molecular FormulaC37H47N7O4
Molecular Weight653.83 g/mol
Exact Mass653.37
IUPAC Nametert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate
SMILESCN(c1cc(N(Cc2ccc(-c3ccccn3)cc2)C(=O)OC(C)(C)C)n2ncc(C3CC3)c2n1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C37H47N7O4/c1-36(2,3)47-34(45)42-20-17-28(18-21-42)41(7)31-22-32(44-33(40-31)29(23-39-44)26-15-16-26)43(35(46)48-37(4,5)6)24-25-11-13-27(14-12-25)30-10-8-9-19-38-30/h8-14,19,22-23,26,28H,15-18,20-21,24H2,1-7H3
InChIKeyXVAFHVJEIMXTJH-UHFFFAOYSA-N
XLogP7.45
TPSA105.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 166529619
tert-butyl (3R)-3-[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]oxypiperidine-1-carboxylate
CID 166529572
tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(1-methyl-4-pyridin-2-ylimidazol-2-yl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 166529555
tert-butyl (3R,4R)-4-[[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(5-phenyl-2-pyridinyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 166529575
tert-butyl N-(5-chloro-3-cyclopropylpyrazolo[1,5-a]pyrimidin-7-yl)-N-[(5-phenyl-2-pyridinyl)methyl]carbamate
CID 166529477
tert-butyl 4-[[5-(hydroxymethyl)-2-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 91234537
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(3-methyl-2-pyridin-2-ylphenyl)piperidine-1-carboxylate
CID 170633547
tert-butyl 4-[7-(dimethylamino)-3-methylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 91331966
tert-butyl 4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
CID 54773193
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299
tert-butyl 4-[(6-chloro-2-cyclopropylpyrimidin-4-yl)-methylamino]piperidine-1-carboxylate
CID 133419762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate (CID 166529634) is tert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate is CN(c1cc(N(Cc2ccc(-c3ccccn3)cc2)C(=O)OC(C)(C)C)n2ncc(C3CC3)c2n1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate?
The InChIKey is XVAFHVJEIMXTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N7O4/c1-36(2,3)47-34(45)42-20-17-28(18-21-42)41(7)31-22-32(44-33(40-31)29(23-39-44)26-15-16-26)43(35(46)48-37(4,5)6)24-25-11-13-27(14-12-25)30-10-8-9-19-38-30/h8-14,19,22-23,26,28H,15-18,20-21,24H2,1-7H3.
What are the key properties of tert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate has a molecular weight of 653.83 g/mol, XLogP of 7.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-cyclopropyl-7-[(2-methylpropan-2-yl)oxycarbonyl-[(4-pyridin-2-ylphenyl)methyl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 166529634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).