tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C31H37N9O4S — CID 121347898

About tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 121347898) has the molecular formula C31H37N9O4S and a molecular weight of 631.76 g/mol. Its IUPAC name is tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• PubChem CID: 121347898
• Molecular Formula: C31H37N9O4S
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.27
• IUPAC Name: tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
• SMILES: Cn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CCC(O)C5)s4)c(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c2)cn1
• InChI: InChI=1S/C31H37N9O4S/c1-31(2,3)44-30(43)40-11-6-9-22(17-40)34-26-24(27-36-37-28(45-27)29(42)39-12-10-23(41)18-39)15-32-25(35-26)20-8-5-7-19(13-20)21-14-33-38(4)16-21/h5,7-8,13-16,22-23,41H,6,9-12,17-18H2,1-4H3,(H,32,34,35)
• InChIKey: RPPYITXRBUCXKG-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 151.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 121347898) is tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is Cn1cc(-c2cccc(-c3ncc(-c4nnc(C(=O)N5CCC(O)C5)s4)c(NC4CCCN(C(=O)OC(C)(C)C)C4)n3)c2)cn1.

What is the InChIKey of tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

The InChIKey is RPPYITXRBUCXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N9O4S/c1-31(2,3)44-30(43)40-11-6-9-22(17-40)34-26-24(27-36-37-28(45-27)29(42)39-12-10-23(41)18-39)15-32-25(35-26)20-8-5-7-19(13-20)21-14-33-38(4)16-21/h5,7-8,13-16,22-23,41H,6,9-12,17-18H2,1-4H3,(H,32,34,35).

What are the key properties of tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 631.76 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-[5-(3-hydroxypyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 121347898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).