tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate

C31H40N8O4S — CID 121346281

About tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate (PubChem CID 121346281) has the molecular formula C31H40N8O4S and a molecular weight of 620.78 g/mol. Its IUPAC name is tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate
• PubChem CID: 121346281
• Molecular Formula: C31H40N8O4S
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.29
• IUPAC Name: tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate
• SMILES: CC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C31H40N8O4S/c1-30(2,3)43-29(42)39-15-13-38(14-16-39)28(41)37-11-9-31(4,10-12-37)36-27-33-19-22(20-34-27)26(40)35-24-18-21(7-8-23(24)32)25-6-5-17-44-25/h5-8,17-20H,9-16,32H2,1-4H3,(H,35,40)(H,33,34,36)
• InChIKey: HSDCDACFHHMDSJ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 146.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.78
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate (CID 121346281) is tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate is CC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)CC1.

What is the InChIKey of tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate?

The InChIKey is HSDCDACFHHMDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O4S/c1-30(2,3)43-29(42)39-15-13-38(14-16-39)28(41)37-11-9-31(4,10-12-37)36-27-33-19-22(20-34-27)26(40)35-24-18-21(7-8-23(24)32)25-6-5-17-44-25/h5-8,17-20H,9-16,32H2,1-4H3,(H,35,40)(H,33,34,36).

What are the key properties of tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate has a molecular weight of 620.78 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[5-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]pyrimidin-2-yl]amino]-4-methylpiperidine-1-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 121346281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).