bis(N-[2-[(2S)-2-[7-(3-aminoazetidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide);N-[2-bromo-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

C96H115BrCl3FN26O13S4 — CID 159804946

About bis(N-[2-[(2S)-2-[7-(3-aminoazetidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide);N-[2-bromo-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide

bis(N-[2-[(2S)-2-[7-(3-aminoazetidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide);N-[2-bromo-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 159804946) has the molecular formula C96H115BrCl3FN26O13S4 and a molecular weight of 2174.67 g/mol. Its IUPAC name is bis(N-[2-[(2S)-2-[7-(3-aminoazetidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide);N-[2-bromo-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: bis(N-[2-[(2S)-2-[7-(3-aminoazetidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide);N-[2-bromo-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 159804946
• Molecular Formula: C96H115BrCl3FN26O13S4
• Molecular Weight: 2174.67 g/mol
• Exact Mass: 2170.63
• IUPAC Name: bis(N-[2-[(2S)-2-[7-(3-aminoazetidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide);N-[2-bromo-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: CC1CN(c2cc(N3CC(N)C3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1.CC1CN(c2cc(N3CC(N)C3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1.Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(F)cc(Br)c3NS(C)(=O)=O)nn12.Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)[nH]n2c(=O)c1C
• InChI: InChI=1S/2C26H33ClN8O3S.C23H25BrFN5O3S.C21H24ClN5O4S/c2*1-16-12-32(13-16)23-11-25(33-14-18(28)15-33)35-24(29-23)10-21(30-35)22-5-3-4-8-34(22)26(36)19-9-17(27)6-7-20(19)31-39(2,37)38;1-13-9-18(14-6-7-14)26-21-12-19(27-30(13)21)20-5-3-4-8-29(20)23(31)16-10-15(25)11-17(24)22(16)28-34(2,32)33;1-12-13(2)23-19-11-17(24-27(19)20(12)28)18-6-4-5-9-26(18)21(29)15-10-14(22)7-8-16(15)25-32(3,30)31/h2*6-7,9-11,16,18,22,31H,3-5,8,12-15,28H2,1-2H3;9-12,14,20,28H,3-8H2,1-2H3;7-8,10-11,18,24-25H,4-6,9H2,1-3H3/t2*22-;20-;18-/m0000/s1
• InChIKey: LSNCPNLHYNORQK-QPTAPBHSSA-N
• XLogP: 13.04
• TPSA: 471.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2174.67
LogP ≤ 5	13.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of bis(N-[2-[(2S)-2-[7-(3-aminoazetidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide);N-[2-bromo-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of bis(N-[2-[(2S)-2-[7-(3-aminoazetidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide);N-[2-bromo-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 159804946) is bis(N-[2-[(2S)-2-[7-(3-aminoazetidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide);N-[2-bromo-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for bis(N-[2-[(2S)-2-[7-(3-aminoazetidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide);N-[2-bromo-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for bis(N-[2-[(2S)-2-[7-(3-aminoazetidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide);N-[2-bromo-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is CC1CN(c2cc(N3CC(N)C3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1.CC1CN(c2cc(N3CC(N)C3)n3nc([C@@H]4CCCCN4C(=O)c4cc(Cl)ccc4NS(C)(=O)=O)cc3n2)C1.Cc1cc(C2CC2)nc2cc([C@@H]3CCCCN3C(=O)c3cc(F)cc(Br)c3NS(C)(=O)=O)nn12.Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)[nH]n2c(=O)c1C.

What is the InChIKey of bis(N-[2-[(2S)-2-[7-(3-aminoazetidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide);N-[2-bromo-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is LSNCPNLHYNORQK-QPTAPBHSSA-N. The full InChI is InChI=1S/2C26H33ClN8O3S.C23H25BrFN5O3S.C21H24ClN5O4S/c2*1-16-12-32(13-16)23-11-25(33-14-18(28)15-33)35-24(29-23)10-21(30-35)22-5-3-4-8-34(22)26(36)19-9-17(27)6-7-20(19)31-39(2,37)38;1-13-9-18(14-6-7-14)26-21-12-19(27-30(13)21)20-5-3-4-8-29(20)23(31)16-10-15(25)11-17(24)22(16)28-34(2,32)33;1-12-13(2)23-19-11-17(24-27(19)20(12)28)18-6-4-5-9-26(18)21(29)15-10-14(22)7-8-16(15)25-32(3,30)31/h2*6-7,9-11,16,18,22,31H,3-5,8,12-15,28H2,1-2H3;9-12,14,20,28H,3-8H2,1-2H3;7-8,10-11,18,24-25H,4-6,9H2,1-3H3/t2*22-;20-;18-/m0000/s1.

What are the key properties of bis(N-[2-[(2S)-2-[7-(3-aminoazetidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide);N-[2-bromo-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide?

bis(N-[2-[(2S)-2-[7-(3-aminoazetidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide);N-[2-bromo-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 2174.67 g/mol, XLogP of 13.04, 21 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[2-[(2S)-2-[7-(3-aminoazetidin-1-yl)-5-(3-methylazetidin-1-yl)pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide);N-[2-bromo-6-[(2S)-2-(5-cyclopropyl-7-methylpyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide;N-[4-chloro-2-[(2S)-2-(5,6-dimethyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-2-yl)piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 159804946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).