N-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C40H42N12O6 — CID 172587296

IUPACN-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#Cc1nn(C2CCC(C(=O)N3CCC(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1NC(=O)c1cnn2ccc(N3CCNCC3)nc12
InChIInChI=1S/C40H42N12O6/c41-20-30-31(44-36(54)29-21-43-50-16-11-33(45-35(29)50)48-17-12-42-13-18-48)22-51(47-30)26-4-1-24(2-5-26)38(56)49-14-9-23(10-15-49)25-3-6-27-28(19-25)40(58)52(39(27)57)32-7-8-34(53)46-37(32)55/h3,6,11,16,19,21-24,26,32,42H,1-2,4-5,7-10,12-15,17-18H2,(H,44,54)(H,46,53,55)
InChIKeyDBZBCZBJNXUBNK-UHFFFAOYSA-N
MW786.85 g/mol
LogP2.00
Rot. Bonds7

About N-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 172587296) has the molecular formula C40H42N12O6 and a molecular weight of 786.85 g/mol. Its IUPAC name is N-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID172587296
Molecular FormulaC40H42N12O6
Molecular Weight786.85 g/mol
Exact Mass786.34
IUPAC NameN-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESN#Cc1nn(C2CCC(C(=O)N3CCC(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1NC(=O)c1cnn2ccc(N3CCNCC3)nc12
InChIInChI=1S/C40H42N12O6/c41-20-30-31(44-36(54)29-21-43-50-16-11-33(45-35(29)50)48-17-12-42-13-18-48)22-51(47-30)26-4-1-24(2-5-26)38(56)49-14-9-23(10-15-49)25-3-6-27-28(19-25)40(58)52(39(27)57)32-7-8-34(53)46-37(32)55/h3,6,11,16,19,21-24,26,32,42H,1-2,4-5,7-10,12-15,17-18H2,(H,44,54)(H,46,53,55)
InChIKeyDBZBCZBJNXUBNK-UHFFFAOYSA-N
XLogP2.00
TPSA220.03 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.85
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

tert-butyl 4-[3-[[3-cyano-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
CID 172587354
N-[3-(difluoromethyl)-1-[4-[[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 160515818
5-[(5R)-3-amino-5-fluoropiperidin-1-yl]-N-[3-(difluoromethyl)-1-[4-[4-[[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]amino]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 172587120
N-[3-(difluoromethyl)-1-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propoxymethyl]cyclohexyl]pyrazol-4-yl]-5-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 161236985
N-[3-(difluoromethyl)-1-[4-[[[6-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]-3-pyridinyl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146599496
2-(2,6-dioxopiperidin-3-yl)-5-[1-(2-piperazin-1-ylethyl)piperidin-4-yl]isoindole-1,3-dione
CID 175835892
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carboxylate
CID 134413948
N-[1-[4-[[6-[2-[[5-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-2-azaspiro[3.3]heptan-2-yl]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 170541312
2-(2,6-dioxopiperidin-3-yl)-5-piperidin-4-ylisoindole-1,3-dione;ethane
CID 142367515
N-[3-(difluoromethyl)-1-[2-[[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propoxy]piperidin-1-yl]methyl]-1,3-dioxan-5-yl]pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[3-(difluoromethyl)-1-(2-ethyl-1,3-dioxan-5-yl)pyrazol-4-yl]-5-morpholin-4-ylpyrazolo[1,5-a]pyridine-3-carboxamide;2-(2,6-dioxopiperidin-3-yl)-4-(3-piperidin-4-yloxypropylamino)isoindole-1,3-dione;hydrochloride
CID 167617423
N-(1,3-dimethylpyrazol-4-yl)-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 138727003
N-[3-(difluoromethyl)-1-[4-[[4-[4-[4-[(5R)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]but-3-ynoxy]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-5-(4-hydroxypiperidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157054040

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 172587296) is N-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is N#Cc1nn(C2CCC(C(=O)N3CCC(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1NC(=O)c1cnn2ccc(N3CCNCC3)nc12.
What is the InChIKey of N-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is DBZBCZBJNXUBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N12O6/c41-20-30-31(44-36(54)29-21-43-50-16-11-33(45-35(29)50)48-17-12-42-13-18-48)22-51(47-30)26-4-1-24(2-5-26)38(56)49-14-9-23(10-15-49)25-3-6-27-28(19-25)40(58)52(39(27)57)32-7-8-34(53)46-37(32)55/h3,6,11,16,19,21-24,26,32,42H,1-2,4-5,7-10,12-15,17-18H2,(H,44,54)(H,46,53,55).
What are the key properties of N-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 786.85 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carbonyl]cyclohexyl]pyrazol-4-yl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 172587296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).