tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C23H29N7O5S — CID 137018466

About tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018466) has the molecular formula C23H29N7O5S and a molecular weight of 515.60 g/mol. Its IUPAC name is tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 137018466
• Molecular Formula: C23H29N7O5S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.20
• IUPAC Name: tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: Cc1cnc(CC(=O)NNC(=O)c2cnn3c(C4CCN(C(=O)OC(C)(C)C)CC4)cc(=O)[nH]c23)s1
• InChI: InChI=1S/C23H29N7O5S/c1-13-11-24-19(36-13)10-18(32)27-28-21(33)15-12-25-30-16(9-17(31)26-20(15)30)14-5-7-29(8-6-14)22(34)35-23(2,3)4/h9,11-12,14H,5-8,10H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)
• InChIKey: RFGAIDGUDVNXMM-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 150.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018466) is tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is Cc1cnc(CC(=O)NNC(=O)c2cnn3c(C4CCN(C(=O)OC(C)(C)C)CC4)cc(=O)[nH]c23)s1.

What is the InChIKey of tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is RFGAIDGUDVNXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O5S/c1-13-11-24-19(36-13)10-18(32)27-28-21(33)15-12-25-30-16(9-17(31)26-20(15)30)14-5-7-29(8-6-14)22(34)35-23(2,3)4/h9,11-12,14H,5-8,10H2,1-4H3,(H,26,31)(H,27,32)(H,28,33).

What are the key properties of tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 515.60 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-[[[2-(5-methyl-1,3-thiazol-2-yl)acetyl]amino]carbamoyl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).