N-[4-chloro-2-[(2S)-2-[5-cyclopropyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;N-[4-chloro-2-[(2S)-2-[7-methyl-5-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane

C109H138Cl4N28O11S3 — CID 159921276

About N-[4-chloro-2-[(2S)-2-[5-cyclopropyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;N-[4-chloro-2-[(2S)-2-[7-methyl-5-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane

N-[4-chloro-2-[(2S)-2-[5-cyclopropyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;N-[4-chloro-2-[(2S)-2-[7-methyl-5-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane (PubChem CID 159921276) has the molecular formula C109H138Cl4N28O11S3 and a molecular weight of 2254.50 g/mol. Its IUPAC name is N-[4-chloro-2-[(2S)-2-[5-cyclopropyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;N-[4-chloro-2-[(2S)-2-[7-methyl-5-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane.

Molecular Properties

• Compound Name: N-[4-chloro-2-[(2S)-2-[5-cyclopropyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;N-[4-chloro-2-[(2S)-2-[7-methyl-5-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane
• PubChem CID: 159921276
• Molecular Formula: C109H138Cl4N28O11S3
• Molecular Weight: 2254.50 g/mol
• Exact Mass: 2250.90
• IUPAC Name: N-[4-chloro-2-[(2S)-2-[5-cyclopropyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;N-[4-chloro-2-[(2S)-2-[7-methyl-5-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane
• SMILES: C.CCCN(C)c1cc(C)n2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2n1.CN1CCN(c2cc(C3CC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)CC1.CN[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NC(=O)c4ccccc4)nn3cc2C)C1.CN[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(=O)(=O)N(C)C)nn3cc2C)C1
• InChI: InChI=1S/C31H34ClN7O2.C27H34ClN7O3S.C26H35ClN8O3S.C24H31ClN6O3S.CH4/c1-20-18-39-28(35-29(20)37-15-13-23(19-37)33-2)17-26(36-39)27-10-6-7-14-38(27)31(41)24-16-22(32)11-12-25(24)34-30(40)21-8-4-3-5-9-21;1-32-11-13-33(14-12-32)26-17-22(18-6-7-18)29-25-16-23(30-35(25)26)24-5-3-4-10-34(24)27(36)20-15-19(28)8-9-21(20)31-39(2,37)38;1-17-15-35-24(29-25(17)33-12-10-19(16-33)28-2)14-22(30-35)23-7-5-6-11-34(23)26(36)20-13-18(27)8-9-21(20)31-39(37,38)32(3)4;1-5-11-29(3)22-13-16(2)31-23(26-22)15-20(27-31)21-8-6-7-12-30(21)24(32)18-14-17(25)9-10-19(18)28-35(4,33)34;/h3-5,8-9,11-12,16-18,23,27,33H,6-7,10,13-15,19H2,1-2H3,(H,34,40);8-9,15-18,24,31H,3-7,10-14H2,1-2H3;8-9,13-15,19,23,28,31H,5-7,10-12,16H2,1-4H3;9-10,13-15,21,28H,5-8,11-12H2,1-4H3;1H4/t23-,27-;24-;19-,23-;21-;/m0000./s1
• InChIKey: NYKSKBWNCMCGFZ-MZZKPGDXSA-N
• XLogP: 16.85
• TPSA: 413.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2254.50
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2S)-2-[5-cyclopropyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;N-[4-chloro-2-[(2S)-2-[7-methyl-5-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane?

The IUPAC name of N-[4-chloro-2-[(2S)-2-[5-cyclopropyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;N-[4-chloro-2-[(2S)-2-[7-methyl-5-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane (CID 159921276) is N-[4-chloro-2-[(2S)-2-[5-cyclopropyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;N-[4-chloro-2-[(2S)-2-[7-methyl-5-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane.

What is the SMILES notation for N-[4-chloro-2-[(2S)-2-[5-cyclopropyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;N-[4-chloro-2-[(2S)-2-[7-methyl-5-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane?

The canonical SMILES for N-[4-chloro-2-[(2S)-2-[5-cyclopropyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;N-[4-chloro-2-[(2S)-2-[7-methyl-5-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane is C.CCCN(C)c1cc(C)n2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2n1.CN1CCN(c2cc(C3CC3)nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)nn23)CC1.CN[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NC(=O)c4ccccc4)nn3cc2C)C1.CN[C@H]1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(=O)(=O)N(C)C)nn3cc2C)C1.

What is the InChIKey of N-[4-chloro-2-[(2S)-2-[5-cyclopropyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;N-[4-chloro-2-[(2S)-2-[7-methyl-5-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane?

The InChIKey is NYKSKBWNCMCGFZ-MZZKPGDXSA-N. The full InChI is InChI=1S/C31H34ClN7O2.C27H34ClN7O3S.C26H35ClN8O3S.C24H31ClN6O3S.CH4/c1-20-18-39-28(35-29(20)37-15-13-23(19-37)33-2)17-26(36-39)27-10-6-7-14-38(27)31(41)24-16-22(32)11-12-25(24)34-30(40)21-8-4-3-5-9-21;1-32-11-13-33(14-12-32)26-17-22(18-6-7-18)29-25-16-23(30-35(25)26)24-5-3-4-10-34(24)27(36)20-15-19(28)8-9-21(20)31-39(2,37)38;1-17-15-35-24(29-25(17)33-12-10-19(16-33)28-2)14-22(30-35)23-7-5-6-11-34(23)26(36)20-13-18(27)8-9-21(20)31-39(37,38)32(3)4;1-5-11-29(3)22-13-16(2)31-23(26-22)15-20(27-31)21-8-6-7-12-30(21)24(32)18-14-17(25)9-10-19(18)28-35(4,33)34;/h3-5,8-9,11-12,16-18,23,27,33H,6-7,10,13-15,19H2,1-2H3,(H,34,40);8-9,15-18,24,31H,3-7,10-14H2,1-2H3;8-9,13-15,19,23,28,31H,5-7,10-12,16H2,1-4H3;9-10,13-15,21,28H,5-8,11-12H2,1-4H3;1H4/t23-,27-;24-;19-,23-;21-;/m0000./s1.

What are the key properties of N-[4-chloro-2-[(2S)-2-[5-cyclopropyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;N-[4-chloro-2-[(2S)-2-[7-methyl-5-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane?

N-[4-chloro-2-[(2S)-2-[5-cyclopropyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;N-[4-chloro-2-[(2S)-2-[7-methyl-5-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane has a molecular weight of 2254.50 g/mol, XLogP of 16.85, 26 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[(2S)-2-[5-cyclopropyl-7-(4-methylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;2-[(2S)-1-[5-chloro-2-(dimethylsulfamoylamino)benzoyl]piperidin-2-yl]-6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine;N-[4-chloro-2-[(2S)-2-[6-methyl-5-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]benzamide;N-[4-chloro-2-[(2S)-2-[7-methyl-5-[methyl(propyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;methane is sourced from PubChem (CID 159921276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).