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

C27H35BrN8O3 — CID 159188560

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

tert-butyl (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate;methane (PubChem CID 159188560) has the molecular formula C27H35BrN8O3 and a molecular weight of 599.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate;methane.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate;methane
• PubChem CID: 159188560
• Molecular Formula: C27H35BrN8O3
• Molecular Weight: 599.53 g/mol
• Exact Mass: 598.20
• IUPAC Name: tert-butyl (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate;methane
• SMILES: C.CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(Nc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)cc2)C1
• InChI: InChI=1S/C26H31BrN8O3.CH4/c1-26(2,3)38-25(37)35-11-10-18(14-35)29-23(36)16-6-8-17(9-7-16)30-24-28-13-19(27)22(32-24)31-21-12-20(33-34-21)15-4-5-15;/h6-9,12-13,15,18H,4-5,10-11,14H2,1-3H3,(H,29,36)(H3,28,30,31,32,33,34);1H4/t18-;/m1./s1
• InChIKey: KNUGZKNROBXNGE-GMUIIQOCSA-N
• XLogP: 5.70
• TPSA: 137.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.53
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate;methane (CID 159188560) is tert-butyl (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate;methane.

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

The canonical SMILES for tert-butyl (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate;methane is C.CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)c2ccc(Nc3ncc(Br)c(Nc4cc(C5CC5)[nH]n4)n3)cc2)C1.

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

The InChIKey is KNUGZKNROBXNGE-GMUIIQOCSA-N. The full InChI is InChI=1S/C26H31BrN8O3.CH4/c1-26(2,3)38-25(37)35-11-10-18(14-35)29-23(36)16-6-8-17(9-7-16)30-24-28-13-19(27)22(32-24)31-21-12-20(33-34-21)15-4-5-15;/h6-9,12-13,15,18H,4-5,10-11,14H2,1-3H3,(H,29,36)(H3,28,30,31,32,33,34);1H4/t18-;/m1./s1.

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

tert-butyl (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate;methane has a molecular weight of 599.53 g/mol, XLogP of 5.70, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[4-[[5-bromo-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]benzoyl]amino]pyrrolidine-1-carboxylate;methane is sourced from PubChem (CID 159188560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).