N-butyl-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

C28H33N5O2S — CID 59495087

About N-butyl-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide

N-butyl-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide (PubChem CID 59495087) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is N-butyl-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-butyl-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
• PubChem CID: 59495087
• Molecular Formula: C28H33N5O2S
• Molecular Weight: 503.67 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-butyl-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide
• SMILES: CCCCNC(=O)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1
• InChI: InChI=1S/C28H33N5O2S/c1-2-3-11-29-28(34)26-16-22(20-36-26)25-18-31-33-19-23(17-30-27(25)33)21-7-9-24(10-8-21)35-15-14-32-12-5-4-6-13-32/h7-10,16-20H,2-6,11-15H2,1H3,(H,29,34)
• InChIKey: HDNHZJQCLWHGRI-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.67
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?

The IUPAC name of N-butyl-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide (CID 59495087) is N-butyl-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-butyl-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?

The canonical SMILES for N-butyl-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide is CCCCNC(=O)c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)cs1.

What is the InChIKey of N-butyl-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?

The InChIKey is HDNHZJQCLWHGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-2-3-11-29-28(34)26-16-22(20-36-26)25-18-31-33-19-23(17-30-27(25)33)21-7-9-24(10-8-21)35-15-14-32-12-5-4-6-13-32/h7-10,16-20H,2-6,11-15H2,1H3,(H,29,34).

What are the key properties of N-butyl-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide?

N-butyl-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide has a molecular weight of 503.67 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-4-[6-[4-(2-piperidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59495087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).