2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine

C54H72N18O6S2 — CID 155743114

IUPAC2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine
SMILESCCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(N4CCC(N/C(N)=N/C/N=C(\N)NC5CCN(c6nc7cc(C8CCCCN8C(=O)c8cc(C)ccc8NS(C)(=O)=O)nn7cc6C)C5)C4)c(C)cn3n2)c1
InChIInChI=1S/C54H72N18O6S2/c1-7-36-15-17-42(66-80(6,77)78)40(25-36)52(74)70-21-11-9-13-46(70)44-27-48-62-50(35(4)29-72(48)64-44)68-23-19-38(31-68)60-54(56)58-32-57-53(55)59-37-18-22-67(30-37)49-34(3)28-71-47(61-49)26-43(63-71)45-12-8-10-20-69(45)51(73)39-24-33(2)14-16-41(39)65-79(5,75)76/h14-17,24-29,37-38,45-46,65-66H,7-13,18-23,30-32H2,1-6H3,(H3,55,57,59)(H3,56,58,60)
InChIKeyMMVMNZNJNFOVDI-UHFFFAOYSA-N
MW1133.42 g/mol
LogP4.36
Rot. Bonds15

About 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine

2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine (PubChem CID 155743114) has the molecular formula C54H72N18O6S2 and a molecular weight of 1133.42 g/mol. Its IUPAC name is 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine
PubChem CID155743114
Molecular FormulaC54H72N18O6S2
Molecular Weight1133.42 g/mol
Exact Mass1132.53
IUPAC Name2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine
SMILESCCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(N4CCC(N/C(N)=N/C/N=C(\N)NC5CCN(c6nc7cc(C8CCCCN8C(=O)c8cc(C)ccc8NS(C)(=O)=O)nn7cc6C)C5)C4)c(C)cn3n2)c1
InChIInChI=1S/C54H72N18O6S2/c1-7-36-15-17-42(66-80(6,77)78)40(25-36)52(74)70-21-11-9-13-46(70)44-27-48-62-50(35(4)29-72(48)64-44)68-23-19-38(31-68)60-54(56)58-32-57-53(55)59-37-18-22-67(30-37)49-34(3)28-71-47(61-49)26-43(63-71)45-12-8-10-20-69(45)51(73)39-24-33(2)14-16-41(39)65-79(5,75)76/h14-17,24-29,37-38,45-46,65-66H,7-13,18-23,30-32H2,1-6H3,(H3,55,57,59)(H3,56,58,60)
InChIKeyMMVMNZNJNFOVDI-UHFFFAOYSA-N
XLogP4.36
TPSA300.64 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001133.42
LogP ≤ 54.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine with MolForge

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Related Compounds

N-[(1S)-1-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]propyl]-5-ethyl-2-(methanesulfonamido)-N-methylbenzamide
CID 140311614
N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 58029357
N-[2-[(2S)-2-(5-cyclopropylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 58029400
N-[2-[(2S)-2-[5,6-dimethyl-7-(methylamino)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 58030031
N-[2-[(2S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 67523035
N-[2-[(2S)-2-(5-cyclopropyl-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 89849807
4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[5-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]propyl]benzamide
CID 164540865
1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-(1-pyridin-2-ylethyl)indole-3-carboxamide
CID 169551967
1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1R)-1-pyridin-2-ylethyl]indole-3-carboxamide
CID 169551968
1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-pyridin-2-ylethyl]indole-3-carboxamide
CID 169551969
2-{1-(2-Aminoacetyl)piperidin-4-ylamino}-4-{3-isopropyl-4-(quinolin-3-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl}benzamide
CID 67501608
N-[1-(4-methylphenyl)-3-[1-[(3-oxo-1,2-dihydroisoindol-5-yl)methyl]piperidin-3-yl]pyrazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68327741

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine (CID 155743114) is 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine is CCc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(N4CCC(N/C(N)=N/C/N=C(\N)NC5CCN(c6nc7cc(C8CCCCN8C(=O)c8cc(C)ccc8NS(C)(=O)=O)nn7cc6C)C5)C4)c(C)cn3n2)c1.
What is the InChIKey of 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine?
The InChIKey is MMVMNZNJNFOVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H72N18O6S2/c1-7-36-15-17-42(66-80(6,77)78)40(25-36)52(74)70-21-11-9-13-46(70)44-27-48-62-50(35(4)29-72(48)64-44)68-23-19-38(31-68)60-54(56)58-32-57-53(55)59-37-18-22-67(30-37)49-34(3)28-71-47(61-49)26-43(63-71)45-12-8-10-20-69(45)51(73)39-24-33(2)14-16-41(39)65-79(5,75)76/h14-17,24-29,37-38,45-46,65-66H,7-13,18-23,30-32H2,1-6H3,(H3,55,57,59)(H3,56,58,60).
What are the key properties of 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine?
2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine has a molecular weight of 1133.42 g/mol, XLogP of 4.36, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-[amino-[[1-[2-[1-[5-ethyl-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylidene]amino]methyl]-1-[1-[2-[1-[2-(methanesulfonamido)-5-methylbenzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 155743114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).