3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide

C30H37N6O3P — CID 145499394

About 3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide

3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide (PubChem CID 145499394) has the molecular formula C30H37N6O3P and a molecular weight of 560.64 g/mol. Its IUPAC name is 3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide
• PubChem CID: 145499394
• Molecular Formula: C30H37N6O3P
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.27
• IUPAC Name: 3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide
• SMILES: CCC(O)c1ccc(CNC(=O)N2CCCC(CNc3cc(-c4ccccc4O)nc4c(PC)cnn34)C2)cc1
• InChI: InChI=1S/C30H37N6O3P/c1-3-25(37)22-12-10-20(11-13-22)16-32-30(39)35-14-6-7-21(19-35)17-31-28-15-24(23-8-4-5-9-26(23)38)34-29-27(40-2)18-33-36(28)29/h4-5,8-13,15,18,21,25,31,37-38,40H,3,6-7,14,16-17,19H2,1-2H3,(H,32,39)
• InChIKey: IAQPQLKINJIRCH-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 115.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide?

The IUPAC name of 3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide (CID 145499394) is 3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide.

What is the SMILES notation for 3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide?

The canonical SMILES for 3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide is CCC(O)c1ccc(CNC(=O)N2CCCC(CNc3cc(-c4ccccc4O)nc4c(PC)cnn34)C2)cc1.

What is the InChIKey of 3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide?

The InChIKey is IAQPQLKINJIRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N6O3P/c1-3-25(37)22-12-10-20(11-13-22)16-32-30(39)35-14-6-7-21(19-35)17-31-28-15-24(23-8-4-5-9-26(23)38)34-29-27(40-2)18-33-36(28)29/h4-5,8-13,15,18,21,25,31,37-38,40H,3,6-7,14,16-17,19H2,1-2H3,(H,32,39).

What are the key properties of 3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide?

3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide has a molecular weight of 560.64 g/mol, XLogP of 4.51, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[5-(2-hydroxyphenyl)-3-methylphosphanylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[[4-(1-hydroxypropyl)phenyl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 145499394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).