tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate

C26H31BrN8O3 — CID 59757855

About tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 59757855) has the molecular formula C26H31BrN8O3 and a molecular weight of 583.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 59757855
• Molecular Formula: C26H31BrN8O3
• Molecular Weight: 583.49 g/mol
• Exact Mass: 582.17
• IUPAC Name: tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2cccc(Nc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)c2)C1
• InChI: InChI=1S/C26H31BrN8O3/c1-26(2,3)38-25(37)35-10-9-18(14-35)29-23(36)16-5-4-6-17(11-16)30-24-28-13-19(27)22(32-24)31-21-12-20(33-34-21)15-7-8-15/h4-6,11-13,15,18H,7-10,14H2,1-3H3,(H,29,36)(H3,28,30,31,32,33,34)/t18-/m0/s1
• InChIKey: LNBJVKYAPUVABL-SFHVURJKSA-N
• XLogP: 5.07
• TPSA: 137.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.49
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate (CID 59757855) is tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)c2cccc(Nc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)c2)C1.

What is the InChIKey of tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is LNBJVKYAPUVABL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H31BrN8O3/c1-26(2,3)38-25(37)35-10-9-18(14-35)29-23(36)16-5-4-6-17(11-16)30-24-28-13-19(27)22(32-24)31-21-12-20(33-34-21)15-7-8-15/h4-6,11-13,15,18H,7-10,14H2,1-3H3,(H,29,36)(H3,28,30,31,32,33,34)/t18-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 583.49 g/mol, XLogP of 5.07, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[3-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59757855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).