N-[4-chloro-2-[2-[7-(dimethylamino)-6-[[2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-1-[2-(methanesulfonamido)benzoyl]piperidin-4-yl]methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C46H57ClN12O6S2 — CID 123813182

About N-[4-chloro-2-[2-[7-(dimethylamino)-6-[[2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-1-[2-(methanesulfonamido)benzoyl]piperidin-4-yl]methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[2-[7-(dimethylamino)-6-[[2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-1-[2-(methanesulfonamido)benzoyl]piperidin-4-yl]methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 123813182) has the molecular formula C46H57ClN12O6S2 and a molecular weight of 973.63 g/mol. Its IUPAC name is N-[4-chloro-2-[2-[7-(dimethylamino)-6-[[2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-1-[2-(methanesulfonamido)benzoyl]piperidin-4-yl]methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[2-[7-(dimethylamino)-6-[[2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-1-[2-(methanesulfonamido)benzoyl]piperidin-4-yl]methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 123813182
• Molecular Formula: C46H57ClN12O6S2
• Molecular Weight: 973.63 g/mol
• Exact Mass: 972.37
• IUPAC Name: N-[4-chloro-2-[2-[7-(dimethylamino)-6-[[2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-1-[2-(methanesulfonamido)benzoyl]piperidin-4-yl]methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: Cc1nc2cc(C3CC(Cc4c(C)nc5cc(C6CCCCN6C(=O)c6cc(Cl)ccc6NS(C)(=O)=O)nn5c4N(C)C)CCN3C(=O)c3ccccc3NS(C)(=O)=O)nn2c(N(C)C)c1C
• InChI: InChI=1S/C46H57ClN12O6S2/c1-27-28(2)48-41-26-38(51-58(41)43(27)54(4)5)40-23-30(19-21-57(40)45(60)32-14-10-11-15-35(32)52-66(8,62)63)22-33-29(3)49-42-25-37(50-59(42)44(33)55(6)7)39-16-12-13-20-56(39)46(61)34-24-31(47)17-18-36(34)53-67(9,64)65/h10-11,14-15,17-18,24-26,30,39-40,52-53H,12-13,16,19-23H2,1-9H3
• InChIKey: WFAUNFIMYXZLOA-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 199.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.63
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[2-[7-(dimethylamino)-6-[[2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-1-[2-(methanesulfonamido)benzoyl]piperidin-4-yl]methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-chloro-2-[2-[7-(dimethylamino)-6-[[2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-1-[2-(methanesulfonamido)benzoyl]piperidin-4-yl]methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 123813182) is N-[4-chloro-2-[2-[7-(dimethylamino)-6-[[2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-1-[2-(methanesulfonamido)benzoyl]piperidin-4-yl]methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-chloro-2-[2-[7-(dimethylamino)-6-[[2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-1-[2-(methanesulfonamido)benzoyl]piperidin-4-yl]methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-chloro-2-[2-[7-(dimethylamino)-6-[[2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-1-[2-(methanesulfonamido)benzoyl]piperidin-4-yl]methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1nc2cc(C3CC(Cc4c(C)nc5cc(C6CCCCN6C(=O)c6cc(Cl)ccc6NS(C)(=O)=O)nn5c4N(C)C)CCN3C(=O)c3ccccc3NS(C)(=O)=O)nn2c(N(C)C)c1C.

What is the InChIKey of N-[4-chloro-2-[2-[7-(dimethylamino)-6-[[2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-1-[2-(methanesulfonamido)benzoyl]piperidin-4-yl]methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is WFAUNFIMYXZLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57ClN12O6S2/c1-27-28(2)48-41-26-38(51-58(41)43(27)54(4)5)40-23-30(19-21-57(40)45(60)32-14-10-11-15-35(32)52-66(8,62)63)22-33-29(3)49-42-25-37(50-59(42)44(33)55(6)7)39-16-12-13-20-56(39)46(61)34-24-31(47)17-18-36(34)53-67(9,64)65/h10-11,14-15,17-18,24-26,30,39-40,52-53H,12-13,16,19-23H2,1-9H3.

What are the key properties of N-[4-chloro-2-[2-[7-(dimethylamino)-6-[[2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-1-[2-(methanesulfonamido)benzoyl]piperidin-4-yl]methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[4-chloro-2-[2-[7-(dimethylamino)-6-[[2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-1-[2-(methanesulfonamido)benzoyl]piperidin-4-yl]methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 973.63 g/mol, XLogP of 6.43, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[2-[7-(dimethylamino)-6-[[2-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-1-[2-(methanesulfonamido)benzoyl]piperidin-4-yl]methyl]-5-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 123813182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).