N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide

C59H79Cl3N16O10S2 — CID 160917696

About N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide

N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 160917696) has the molecular formula C59H79Cl3N16O10S2 and a molecular weight of 1342.88 g/mol. Its IUPAC name is N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 160917696
• Molecular Formula: C59H79Cl3N16O10S2
• Molecular Weight: 1342.88 g/mol
• Exact Mass: 1340.47
• IUPAC Name: N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide
• SMILES: CC(C)(C)OC(=O)NC1CNC1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCCC1c1cc2nc(Cl)cc(N3CCOCC3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCCC1c1cc2nc(N3CC(N)C3)cc(N3CCOCC3)n2n1
• InChI: InChI=1S/C27H35ClN8O4S.C24H28Cl2N6O4S.C8H16N2O2/c1-41(38,39)32-21-7-6-18(28)13-20(21)27(37)35-8-4-2-3-5-23(35)22-14-25-30-24(34-16-19(29)17-34)15-26(36(25)31-22)33-9-11-40-12-10-33;1-37(34,35)29-18-7-6-16(25)13-17(18)24(33)31-8-4-2-3-5-20(31)19-14-22-27-21(26)15-23(32(22)28-19)30-9-11-36-12-10-30;1-8(2,3)12-7(11)10-6-4-9-5-6/h6-7,13-15,19,23,32H,2-5,8-12,16-17,29H2,1H3;6-7,13-15,20,29H,2-5,8-12H2,1H3;6,9H,4-5H2,1-3H3,(H,10,11)
• InChIKey: SRPWDTLGVXAUNP-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 297.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.88
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide (CID 160917696) is N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide is CC(C)(C)OC(=O)NC1CNC1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCCC1c1cc2nc(Cl)cc(N3CCOCC3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCCC1c1cc2nc(N3CC(N)C3)cc(N3CCOCC3)n2n1.

What is the InChIKey of N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is SRPWDTLGVXAUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN8O4S.C24H28Cl2N6O4S.C8H16N2O2/c1-41(38,39)32-21-7-6-18(28)13-20(21)27(37)35-8-4-2-3-5-23(35)22-14-25-30-24(34-16-19(29)17-34)15-26(36(25)31-22)33-9-11-40-12-10-33;1-37(34,35)29-18-7-6-16(25)13-17(18)24(33)31-8-4-2-3-5-20(31)19-14-22-27-21(26)15-23(32(22)28-19)30-9-11-36-12-10-30;1-8(2,3)12-7(11)10-6-4-9-5-6/h6-7,13-15,19,23,32H,2-5,8-12,16-17,29H2,1H3;6-7,13-15,20,29H,2-5,8-12H2,1H3;6,9H,4-5H2,1-3H3,(H,10,11).

What are the key properties of N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide?

N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 1342.88 g/mol, XLogP of 6.98, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-(3-aminoazetidin-1-yl)-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl]azepane-1-carbonyl]-4-chlorophenyl]methanesulfonamide;tert-butyl N-(azetidin-3-yl)carbamate;N-[4-chloro-2-[2-(5-chloro-7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-2-yl)azepane-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 160917696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).