benzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide

C48H50N12O4 — CID 161231234

IUPACbenzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide
SMILESO=C(Nc1cc(C2CCN(C(=O)OCc3ccccc3)CC2)nc2c(C3CC3)cnn12)c1cccnc1.O=C(Nc1cc(C2CCNCC2)nc2c(C3CC3)cnn12)c1cccnc1
InChIInChI=1S/C28H28N6O3.C20H22N6O/c35-27(22-7-4-12-29-16-22)32-25-15-24(31-26-23(20-8-9-20)17-30-34(25)26)21-10-13-33(14-11-21)28(36)37-18-19-5-2-1-3-6-19;27-20(15-2-1-7-22-11-15)25-18-10-17(14-5-8-21-9-6-14)24-19-16(13-3-4-13)12-23-26(18)19/h1-7,12,15-17,20-21H,8-11,13-14,18H2,(H,32,35);1-2,7,10-14,21H,3-6,8-9H2,(H,25,27)
InChIKeyUYTURQAJJOLCMH-UHFFFAOYSA-N
MW859.01 g/mol
LogP7.49
Rot. Bonds10

About benzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide

benzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide (PubChem CID 161231234) has the molecular formula C48H50N12O4 and a molecular weight of 859.01 g/mol. Its IUPAC name is benzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Namebenzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide
PubChem CID161231234
Molecular FormulaC48H50N12O4
Molecular Weight859.01 g/mol
Exact Mass858.41
IUPAC Namebenzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide
SMILESO=C(Nc1cc(C2CCN(C(=O)OCc3ccccc3)CC2)nc2c(C3CC3)cnn12)c1cccnc1.O=C(Nc1cc(C2CCNCC2)nc2c(C3CC3)cnn12)c1cccnc1
InChIInChI=1S/C28H28N6O3.C20H22N6O/c35-27(22-7-4-12-29-16-22)32-25-15-24(31-26-23(20-8-9-20)17-30-34(25)26)21-10-13-33(14-11-21)28(36)37-18-19-5-2-1-3-6-19;27-20(15-2-1-7-22-11-15)25-18-10-17(14-5-8-21-9-6-14)24-19-16(13-3-4-13)12-23-26(18)19/h1-7,12,15-17,20-21H,8-11,13-14,18H2,(H,32,35);1-2,7,10-14,21H,3-6,8-9H2,(H,25,27)
InChIKeyUYTURQAJJOLCMH-UHFFFAOYSA-N
XLogP7.49
TPSA185.93 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.01
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze benzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide with MolForge

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Related Compounds

Ethyl 4-[4-[1-(5-methyl-2-pyridinyl)-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazol-3-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 68357949
benzyl N-[4,4-difluoro-1-[[2-[5-fluoro-1-[(3-fluoropyridin-2-yl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl]amino]-2-methylbutan-2-yl]carbamate
CID 130319562
4-[4-amino-7-[(3R)-piperidin-3-yl]imidazo[5,1-f][1,2,4]triazin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate
CID 159864807
benzyl (3R)-3-(4-amino-5-iodoimidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate;benzyl (3R)-3-[4-amino-5-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylate;benzyl (3R)-3-(5-iodo-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl)piperidine-1-carboxylate
CID 160546580
1-[7-Amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one
CID 161096781
N-(1-cyclopropyl-2,2,2-trifluoroethyl)-7-methyl-5-[(5R)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-(1-cyclopropyl-2,2,2-trifluoroethyl)-7-methyl-5-[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 161713465
Benzyl 4-[3-[3-(difluoromethyl)-1-piperidin-4-ylpyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 167439956
Benzyl 4-[3-[[3-(difluoromethyl)-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 167439987
Benzyl 4-[3-[1-[1-(3-azaspiro[5.5]undecan-9-ylmethyl)piperidin-4-yl]-3-(difluoromethyl)pyrazole-4-carbonyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 167440003
benzyl 4-[3-(difluoromethyl)-4-[[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 171572355
Benzyl 4-[2-[4-[3-(difluoromethyl)-4-[(5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carbonyl)amino]pyrazol-1-yl]piperidin-1-yl]ethoxy]piperidine-1-carboxylate
CID 171773699
Tert-butyl 9-[[4-[3-(difluoromethyl)-4-[[5-(4-phenylmethoxycarbonylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]pyrazol-1-yl]piperidin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carboxylate
CID 171773729

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide?
The IUPAC name of benzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide (CID 161231234) is benzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide.
What is the SMILES notation for benzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide?
The canonical SMILES for benzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide is O=C(Nc1cc(C2CCN(C(=O)OCc3ccccc3)CC2)nc2c(C3CC3)cnn12)c1cccnc1.O=C(Nc1cc(C2CCNCC2)nc2c(C3CC3)cnn12)c1cccnc1.
What is the InChIKey of benzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide?
The InChIKey is UYTURQAJJOLCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3.C20H22N6O/c35-27(22-7-4-12-29-16-22)32-25-15-24(31-26-23(20-8-9-20)17-30-34(25)26)21-10-13-33(14-11-21)28(36)37-18-19-5-2-1-3-6-19;27-20(15-2-1-7-22-11-15)25-18-10-17(14-5-8-21-9-6-14)24-19-16(13-3-4-13)12-23-26(18)19/h1-7,12,15-17,20-21H,8-11,13-14,18H2,(H,32,35);1-2,7,10-14,21H,3-6,8-9H2,(H,25,27).
What are the key properties of benzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide?
benzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide has a molecular weight of 859.01 g/mol, XLogP of 7.49, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-cyclopropyl-7-(pyridine-3-carbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;N-(3-cyclopropyl-5-piperidin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)pyridine-3-carboxamide is sourced from PubChem (CID 161231234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).