1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[3-[2-[2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]ethynyl]phenyl]urea

C29H38N8O — CID 69396517

About 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[3-[2-[2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]ethynyl]phenyl]urea

1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[3-[2-[2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]ethynyl]phenyl]urea (PubChem CID 69396517) has the molecular formula C29H38N8O and a molecular weight of 514.68 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[3-[2-[2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]ethynyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[3-[2-[2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
• PubChem CID: 69396517
• Molecular Formula: C29H38N8O
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.32
• IUPAC Name: 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[3-[2-[2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]ethynyl]phenyl]urea
• SMILES: Cn1nc(C(C)(C)C)cc1N(C(N)=O)c1cccc(C#Cc2cnc(NCCCN3CCCCC3)nc2)c1
• InChI: InChI=1S/C29H38N8O/c1-29(2,3)25-19-26(35(4)34-25)37(27(30)38)24-11-8-10-22(18-24)12-13-23-20-32-28(33-21-23)31-14-9-17-36-15-6-5-7-16-36/h8,10-11,18-21H,5-7,9,14-17H2,1-4H3,(H2,30,38)(H,31,32,33)
• InChIKey: YZUPWEHXIRVJRN-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 105.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[3-[2-[2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?

The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[3-[2-[2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]ethynyl]phenyl]urea (CID 69396517) is 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[3-[2-[2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]ethynyl]phenyl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[3-[2-[2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?

The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[3-[2-[2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]ethynyl]phenyl]urea is Cn1nc(C(C)(C)C)cc1N(C(N)=O)c1cccc(C#Cc2cnc(NCCCN3CCCCC3)nc2)c1.

What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[3-[2-[2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?

The InChIKey is YZUPWEHXIRVJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O/c1-29(2,3)25-19-26(35(4)34-25)37(27(30)38)24-11-8-10-22(18-24)12-13-23-20-32-28(33-21-23)31-14-9-17-36-15-6-5-7-16-36/h8,10-11,18-21H,5-7,9,14-17H2,1-4H3,(H2,30,38)(H,31,32,33).

What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[3-[2-[2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]ethynyl]phenyl]urea?

1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[3-[2-[2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]ethynyl]phenyl]urea has a molecular weight of 514.68 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-methylpyrazol-5-yl)-1-[3-[2-[2-(3-piperidin-1-ylpropylamino)pyrimidin-5-yl]ethynyl]phenyl]urea is sourced from PubChem (CID 69396517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).