N-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C49H60Cl2N14O6S2 — CID 155743102

IUPACN-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(NCNC2CCN(c3nc4cc(C5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C2)C1
InChIInChI=1S/C49H60Cl2N14O6S2/c1-30-25-64-44(23-40(56-64)42-9-5-7-17-62(42)48(66)36-21-32(50)11-13-38(36)58-72(3,68)69)54-46(30)60-19-15-34(27-60)52-29-53-35-16-20-61(28-35)47-31(2)26-65-45(55-47)24-41(57-65)43-10-6-8-18-63(43)49(67)37-22-33(51)12-14-39(37)59-73(4,70)71/h11-14,21-26,34-35,42-43,52-53,58-59H,5-10,15-20,27-29H2,1-4H3
InChIKeyIYMJNALAQPHQHB-UHFFFAOYSA-N
MW1076.15 g/mol
LogP6.17
Rot. Bonds14

About N-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 155743102) has the molecular formula C49H60Cl2N14O6S2 and a molecular weight of 1076.15 g/mol. Its IUPAC name is N-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID155743102
Molecular FormulaC49H60Cl2N14O6S2
Molecular Weight1076.15 g/mol
Exact Mass1074.36
IUPAC NameN-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(NCNC2CCN(c3nc4cc(C5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C2)C1
InChIInChI=1S/C49H60Cl2N14O6S2/c1-30-25-64-44(23-40(56-64)42-9-5-7-17-62(42)48(66)36-21-32(50)11-13-38(36)58-72(3,68)69)54-46(30)60-19-15-34(27-60)52-29-53-35-16-20-61(28-35)47-31(2)26-65-45(55-47)24-41(57-65)43-10-6-8-18-63(43)49(67)37-22-33(51)12-14-39(37)59-73(4,70)71/h11-14,21-26,34-35,42-43,52-53,58-59H,5-10,15-20,27-29H2,1-4H3
InChIKeyIYMJNALAQPHQHB-UHFFFAOYSA-N
XLogP6.17
TPSA223.88 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.15
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 155743102) is N-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(NCNC2CCN(c3nc4cc(C5CCCCN5C(=O)c5cc(Cl)ccc5NS(C)(=O)=O)nn4cc3C)C2)C1.
What is the InChIKey of N-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is IYMJNALAQPHQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60Cl2N14O6S2/c1-30-25-64-44(23-40(56-64)42-9-5-7-17-62(42)48(66)36-21-32(50)11-13-38(36)58-72(3,68)69)54-46(30)60-19-15-34(27-60)52-29-53-35-16-20-61(28-35)47-31(2)26-65-45(55-47)24-41(57-65)43-10-6-8-18-63(43)49(67)37-22-33(51)12-14-39(37)59-73(4,70)71/h11-14,21-26,34-35,42-43,52-53,58-59H,5-10,15-20,27-29H2,1-4H3.
What are the key properties of N-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 1076.15 g/mol, XLogP of 6.17, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[2-[5-[3-[[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]methylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 155743102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).