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

C51H64Cl2N18O6S2 — CID 155400343

IUPAC2-[[(E)-[amino-[[1-[2-[1-[5-chloro-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-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine
SMILESCc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(N/C(N)=N/C/N=C(\N)NC2CCN(c3nc4cc(C5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C2)C1
InChIInChI=1S/C51H64Cl2N18O6S2/c1-30-25-70-44(23-40(62-70)42-9-5-7-17-68(42)48(72)36-21-32(52)11-13-38(36)64-78(3,74)75)60-46(30)66-19-15-34(27-66)58-50(54)56-29-57-51(55)59-35-16-20-67(28-35)47-31(2)26-71-45(61-47)24-41(63-71)43-10-6-8-18-69(43)49(73)37-22-33(53)12-14-39(37)65-79(4,76)77/h11-14,21-26,34-35,42-43,64-65H,5-10,15-20,27-29H2,1-4H3,(H3,54,56,58)(H3,55,57,59)
InChIKeyBUUSFRXAKNKDOI-UHFFFAOYSA-N
MW1160.23 g/mol
LogP4.80
Rot. Bonds14

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

2-[[(E)-[amino-[[1-[2-[1-[5-chloro-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-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine (PubChem CID 155400343) has the molecular formula C51H64Cl2N18O6S2 and a molecular weight of 1160.23 g/mol. Its IUPAC name is 2-[[(E)-[amino-[[1-[2-[1-[5-chloro-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-[5-chloro-2-(methanesulfonamido)benzoyl]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-chloro-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-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine
PubChem CID155400343
Molecular FormulaC51H64Cl2N18O6S2
Molecular Weight1160.23 g/mol
Exact Mass1158.41
IUPAC Name2-[[(E)-[amino-[[1-[2-[1-[5-chloro-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-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine
SMILESCc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(N/C(N)=N/C/N=C(\N)NC2CCN(c3nc4cc(C5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C2)C1
InChIInChI=1S/C51H64Cl2N18O6S2/c1-30-25-70-44(23-40(62-70)42-9-5-7-17-68(42)48(72)36-21-32(52)11-13-38(36)64-78(3,74)75)60-46(30)66-19-15-34(27-66)58-50(54)56-29-57-51(55)59-35-16-20-67(28-35)47-31(2)26-71-45(61-47)24-41(63-71)43-10-6-8-18-69(43)49(73)37-22-33(53)12-14-39(37)65-79(4,76)77/h11-14,21-26,34-35,42-43,64-65H,5-10,15-20,27-29H2,1-4H3,(H3,54,56,58)(H3,55,57,59)
InChIKeyBUUSFRXAKNKDOI-UHFFFAOYSA-N
XLogP4.80
TPSA300.64 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.23
LogP ≤ 54.80
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-chloro-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-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-[amino-[[1-[2-[1-[5-chloro-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-[5-chloro-2-(methanesulfonamido)benzoyl]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-chloro-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-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine (CID 155400343) is 2-[[(E)-[amino-[[1-[2-[1-[5-chloro-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-[5-chloro-2-(methanesulfonamido)benzoyl]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-chloro-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-[5-chloro-2-(methanesulfonamido)benzoyl]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-chloro-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-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(N/C(N)=N/C/N=C(\N)NC2CCN(c3nc4cc(C5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C2)C1.
What is the InChIKey of 2-[[(E)-[amino-[[1-[2-[1-[5-chloro-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-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine?
The InChIKey is BUUSFRXAKNKDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64Cl2N18O6S2/c1-30-25-70-44(23-40(62-70)42-9-5-7-17-68(42)48(72)36-21-32(52)11-13-38(36)64-78(3,74)75)60-46(30)66-19-15-34(27-66)58-50(54)56-29-57-51(55)59-35-16-20-67(28-35)47-31(2)26-71-45(61-47)24-41(63-71)43-10-6-8-18-69(43)49(73)37-22-33(53)12-14-39(37)65-79(4,76)77/h11-14,21-26,34-35,42-43,64-65H,5-10,15-20,27-29H2,1-4H3,(H3,54,56,58)(H3,55,57,59).
What are the key properties of 2-[[(E)-[amino-[[1-[2-[1-[5-chloro-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-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine?
2-[[(E)-[amino-[[1-[2-[1-[5-chloro-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-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine has a molecular weight of 1160.23 g/mol, XLogP of 4.80, 14 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-chloro-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-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 155400343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).