1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea

C24H27ClN8O3 — CID 176892045

About 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea

1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea (PubChem CID 176892045) has the molecular formula C24H27ClN8O3 and a molecular weight of 510.99 g/mol. Its IUPAC name is 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
• PubChem CID: 176892045
• Molecular Formula: C24H27ClN8O3
• Molecular Weight: 510.99 g/mol
• Exact Mass: 510.19
• IUPAC Name: 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea
• SMILES: Cc1cc(NC(=O)Nc2cnc3c(Cl)cnn3c2C2CCCC2)cnc1-c1noc(CCCCO)n1
• InChI: InChI=1S/C24H27ClN8O3/c1-14-10-16(11-26-20(14)22-31-19(36-32-22)8-4-5-9-34)29-24(35)30-18-13-27-23-17(25)12-28-33(23)21(18)15-6-2-3-7-15/h10-13,15,34H,2-9H2,1H3,(H2,29,30,35)
• InChIKey: UDQVFTWEQLHSAL-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 143.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.99
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?

The IUPAC name of 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea (CID 176892045) is 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea.

What is the SMILES notation for 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?

The canonical SMILES for 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea is Cc1cc(NC(=O)Nc2cnc3c(Cl)cnn3c2C2CCCC2)cnc1-c1noc(CCCCO)n1.

What is the InChIKey of 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?

The InChIKey is UDQVFTWEQLHSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN8O3/c1-14-10-16(11-26-20(14)22-31-19(36-32-22)8-4-5-9-34)29-24(35)30-18-13-27-23-17(25)12-28-33(23)21(18)15-6-2-3-7-15/h10-13,15,34H,2-9H2,1H3,(H2,29,30,35).

What are the key properties of 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea?

1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea has a molecular weight of 510.99 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-7-cyclopentylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[6-[5-(4-hydroxybutyl)-1,2,4-oxadiazol-3-yl]-5-methyl-3-pyridinyl]urea is sourced from PubChem (CID 176892045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).