[3-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-[(1S)-2,2-dimethyl-1-(oxan-4-yl)propyl]carbamic acid

C22H34BrN5O4 — CID 118452814

About [3-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-[(1S)-2,2-dimethyl-1-(oxan-4-yl)propyl]carbamic acid

[3-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-[(1S)-2,2-dimethyl-1-(oxan-4-yl)propyl]carbamic acid (PubChem CID 118452814) has the molecular formula C22H34BrN5O4 and a molecular weight of 512.45 g/mol. Its IUPAC name is [3-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-[(1S)-2,2-dimethyl-1-(oxan-4-yl)propyl]carbamic acid.

Molecular Properties

• Compound Name: [3-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-[(1S)-2,2-dimethyl-1-(oxan-4-yl)propyl]carbamic acid
• PubChem CID: 118452814
• Molecular Formula: C22H34BrN5O4
• Molecular Weight: 512.45 g/mol
• Exact Mass: 511.18
• IUPAC Name: [3-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-[(1S)-2,2-dimethyl-1-(oxan-4-yl)propyl]carbamic acid
• SMILES: CC(C)C(CO)Nc1cc(N(C(=O)O)[C@@H](C2CCOCC2)C(C)(C)C)n2ncc(Br)c2n1
• InChI: InChI=1S/C22H34BrN5O4/c1-13(2)16(12-29)25-17-10-18(28-20(26-17)15(23)11-24-28)27(21(30)31)19(22(3,4)5)14-6-8-32-9-7-14/h10-11,13-14,16,19,29H,6-9,12H2,1-5H3,(H,25,26)(H,30,31)/t16?,19-/m0/s1
• InChIKey: QUTGVTQPXLJDSL-CVMIBEPCSA-N
• XLogP: 4.25
• TPSA: 112.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.45
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-[(1S)-2,2-dimethyl-1-(oxan-4-yl)propyl]carbamic acid?

The IUPAC name of [3-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-[(1S)-2,2-dimethyl-1-(oxan-4-yl)propyl]carbamic acid (CID 118452814) is [3-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-[(1S)-2,2-dimethyl-1-(oxan-4-yl)propyl]carbamic acid.

What is the SMILES notation for [3-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-[(1S)-2,2-dimethyl-1-(oxan-4-yl)propyl]carbamic acid?

The canonical SMILES for [3-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-[(1S)-2,2-dimethyl-1-(oxan-4-yl)propyl]carbamic acid is CC(C)C(CO)Nc1cc(N(C(=O)O)[C@@H](C2CCOCC2)C(C)(C)C)n2ncc(Br)c2n1.

What is the InChIKey of [3-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-[(1S)-2,2-dimethyl-1-(oxan-4-yl)propyl]carbamic acid?

The InChIKey is QUTGVTQPXLJDSL-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H34BrN5O4/c1-13(2)16(12-29)25-17-10-18(28-20(26-17)15(23)11-24-28)27(21(30)31)19(22(3,4)5)14-6-8-32-9-7-14/h10-11,13-14,16,19,29H,6-9,12H2,1-5H3,(H,25,26)(H,30,31)/t16?,19-/m0/s1.

What are the key properties of [3-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-[(1S)-2,2-dimethyl-1-(oxan-4-yl)propyl]carbamic acid?

[3-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-[(1S)-2,2-dimethyl-1-(oxan-4-yl)propyl]carbamic acid has a molecular weight of 512.45 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-bromo-5-[(1-hydroxy-3-methylbutan-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]-[(1S)-2,2-dimethyl-1-(oxan-4-yl)propyl]carbamic acid is sourced from PubChem (CID 118452814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).