2-[4-[1-[4-[7-[4-(aminomethyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-2-yl]butyl]piperidin-4-yl]anilino]acetamide

C31H39N7O — CID 166117360

About 2-[4-[1-[4-[7-[4-(aminomethyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-2-yl]butyl]piperidin-4-yl]anilino]acetamide

2-[4-[1-[4-[7-[4-(aminomethyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-2-yl]butyl]piperidin-4-yl]anilino]acetamide (PubChem CID 166117360) has the molecular formula C31H39N7O and a molecular weight of 525.70 g/mol. Its IUPAC name is 2-[4-[1-[4-[7-[4-(aminomethyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-2-yl]butyl]piperidin-4-yl]anilino]acetamide.

Molecular Properties

• Compound Name: 2-[4-[1-[4-[7-[4-(aminomethyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-2-yl]butyl]piperidin-4-yl]anilino]acetamide
• PubChem CID: 166117360
• Molecular Formula: C31H39N7O
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.32
• IUPAC Name: 2-[4-[1-[4-[7-[4-(aminomethyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-2-yl]butyl]piperidin-4-yl]anilino]acetamide
• SMILES: Cc1cc(-c2ccnc3cc(CCCCN4CCC(c5ccc(NCC(N)=O)cc5)CC4)nn23)ccc1CN
• InChI: InChI=1S/C31H39N7O/c1-22-18-25(5-6-26(22)20-32)29-11-14-34-31-19-28(36-38(29)31)4-2-3-15-37-16-12-24(13-17-37)23-7-9-27(10-8-23)35-21-30(33)39/h5-11,14,18-19,24,35H,2-4,12-13,15-17,20-21,32H2,1H3,(H2,33,39)
• InChIKey: KCVOAKXBYLHXRA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 114.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	3
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 2-[4-[1-[4-[7-[4-(aminomethyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-2-yl]butyl]piperidin-4-yl]anilino]acetamide?

The IUPAC name of 2-[4-[1-[4-[7-[4-(aminomethyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-2-yl]butyl]piperidin-4-yl]anilino]acetamide (CID 166117360) is 2-[4-[1-[4-[7-[4-(aminomethyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-2-yl]butyl]piperidin-4-yl]anilino]acetamide.

What is the SMILES notation for 2-[4-[1-[4-[7-[4-(aminomethyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-2-yl]butyl]piperidin-4-yl]anilino]acetamide?

The canonical SMILES for 2-[4-[1-[4-[7-[4-(aminomethyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-2-yl]butyl]piperidin-4-yl]anilino]acetamide is Cc1cc(-c2ccnc3cc(CCCCN4CCC(c5ccc(NCC(N)=O)cc5)CC4)nn23)ccc1CN.

What is the InChIKey of 2-[4-[1-[4-[7-[4-(aminomethyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-2-yl]butyl]piperidin-4-yl]anilino]acetamide?

The InChIKey is KCVOAKXBYLHXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O/c1-22-18-25(5-6-26(22)20-32)29-11-14-34-31-19-28(36-38(29)31)4-2-3-15-37-16-12-24(13-17-37)23-7-9-27(10-8-23)35-21-30(33)39/h5-11,14,18-19,24,35H,2-4,12-13,15-17,20-21,32H2,1H3,(H2,33,39).

What are the key properties of 2-[4-[1-[4-[7-[4-(aminomethyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-2-yl]butyl]piperidin-4-yl]anilino]acetamide?

2-[4-[1-[4-[7-[4-(aminomethyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-2-yl]butyl]piperidin-4-yl]anilino]acetamide has a molecular weight of 525.70 g/mol, XLogP of 4.26, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[4-[7-[4-(aminomethyl)-3-methylphenyl]pyrazolo[1,5-a]pyrimidin-2-yl]butyl]piperidin-4-yl]anilino]acetamide is sourced from PubChem (CID 166117360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).