N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

C47H55Cl4N13O6S2 — CID 157088784

About N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 157088784) has the molecular formula C47H55Cl4N13O6S2 and a molecular weight of 1103.99 g/mol. Its IUPAC name is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 157088784
• Molecular Formula: C47H55Cl4N13O6S2
• Molecular Weight: 1103.99 g/mol
• Exact Mass: 1101.26
• IUPAC Name: N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: CCN1CCN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)CC1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(Cl)n2n1
• InChI: InChI=1S/C28H37ClN8O3S.C19H18Cl3N5O3S/c1-3-33-13-15-35(16-14-33)27-19-25(34-10-6-11-34)30-26-18-23(31-37(26)27)24-7-4-5-12-36(24)28(38)21-17-20(29)8-9-22(21)32-41(2,39)40;1-31(29,30)25-13-6-5-11(20)8-12(13)19(28)26-7-3-2-4-15(26)14-9-18-23-16(21)10-17(22)27(18)24-14/h8-9,17-19,24,32H,3-7,10-16H2,1-2H3;5-6,8-10,15,25H,2-4,7H2,1H3/t24-;15-/m00/s1
• InChIKey: AEKHHYDNBFHJBY-YFCGPCHTSA-N
• XLogP: 7.90
• TPSA: 203.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.99
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 157088784) is N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is CCN1CCN(c2cc(N3CCC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)CC1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(Cl)n2n1.

What is the InChIKey of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is AEKHHYDNBFHJBY-YFCGPCHTSA-N. The full InChI is InChI=1S/C28H37ClN8O3S.C19H18Cl3N5O3S/c1-3-33-13-15-35(16-14-33)27-19-25(34-10-6-11-34)30-26-18-23(31-37(26)27)24-7-4-5-12-36(24)28(38)21-17-20(29)8-9-22(21)32-41(2,39)40;1-31(29,30)25-13-6-5-11(20)8-12(13)19(28)26-7-3-2-4-15(26)14-9-18-23-16(21)10-17(22)27(18)24-14/h8-9,17-19,24,32H,3-7,10-16H2,1-2H3;5-6,8-10,15,25H,2-4,7H2,1H3/t24-;15-/m00/s1.

What are the key properties of N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 1103.99 g/mol, XLogP of 7.90, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-[5-(azetidin-1-yl)-7-(4-ethylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,7-dichloropyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 157088784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).