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

C51H64Cl2N14O6S2 — CID 156650035

IUPACN-[4-chloro-2-[2-[5-[3-[1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]propylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCCC(NC1CCN(c2nc3cc(C4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C1)NC1CCN(c2nc3cc(C4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C1
InChIInChI=1S/C51H64Cl2N14O6S2/c1-6-45(54-35-17-21-62(29-35)48-31(2)27-66-46(56-48)25-41(58-66)43-11-7-9-19-64(43)50(68)37-23-33(52)13-15-39(37)60-74(4,70)71)55-36-18-22-63(30-36)49-32(3)28-67-47(57-49)26-42(59-67)44-12-8-10-20-65(44)51(69)38-24-34(53)14-16-40(38)61-75(5,72)73/h13-16,23-28,35-36,43-45,54-55,60-61H,6-12,17-22,29-30H2,1-5H3
InChIKeyVSQFKBDTMHAPES-UHFFFAOYSA-N
MW1104.20 g/mol
LogP6.95
Rot. Bonds15

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

N-[4-chloro-2-[2-[5-[3-[1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]propylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 156650035) has the molecular formula C51H64Cl2N14O6S2 and a molecular weight of 1104.20 g/mol. Its IUPAC name is N-[4-chloro-2-[2-[5-[3-[1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]propylamino]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-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]propylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID156650035
Molecular FormulaC51H64Cl2N14O6S2
Molecular Weight1104.20 g/mol
Exact Mass1102.40
IUPAC NameN-[4-chloro-2-[2-[5-[3-[1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]propylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCCC(NC1CCN(c2nc3cc(C4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C1)NC1CCN(c2nc3cc(C4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C1
InChIInChI=1S/C51H64Cl2N14O6S2/c1-6-45(54-35-17-21-62(29-35)48-31(2)27-66-46(56-48)25-41(58-66)43-11-7-9-19-64(43)50(68)37-23-33(52)13-15-39(37)60-74(4,70)71)55-36-18-22-63(30-36)49-32(3)28-67-47(57-49)26-42(59-67)44-12-8-10-20-65(44)51(69)38-24-34(53)14-16-40(38)61-75(5,72)73/h13-16,23-28,35-36,43-45,54-55,60-61H,6-12,17-22,29-30H2,1-5H3
InChIKeyVSQFKBDTMHAPES-UHFFFAOYSA-N
XLogP6.95
TPSA223.88 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.20
LogP ≤ 56.95
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-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]propylamino]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-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]propylamino]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-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]propylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 156650035) is N-[4-chloro-2-[2-[5-[3-[1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]propylamino]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-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]propylamino]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-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]propylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is CCC(NC1CCN(c2nc3cc(C4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C1)NC1CCN(c2nc3cc(C4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn3cc2C)C1.
What is the InChIKey of N-[4-chloro-2-[2-[5-[3-[1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]propylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is VSQFKBDTMHAPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64Cl2N14O6S2/c1-6-45(54-35-17-21-62(29-35)48-31(2)27-66-46(56-48)25-41(58-66)43-11-7-9-19-64(43)50(68)37-23-33(52)13-15-39(37)60-74(4,70)71)55-36-18-22-63(30-36)49-32(3)28-67-47(57-49)26-42(59-67)44-12-8-10-20-65(44)51(69)38-24-34(53)14-16-40(38)61-75(5,72)73/h13-16,23-28,35-36,43-45,54-55,60-61H,6-12,17-22,29-30H2,1-5H3.
What are the key properties of N-[4-chloro-2-[2-[5-[3-[1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]propylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-chloro-2-[2-[5-[3-[1-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]propylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 1104.20 g/mol, XLogP of 6.95, 15 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-[[1-[2-[1-[5-chloro-2-(methanesulfonamido)benzoyl]piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]amino]propylamino]pyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 156650035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).