N'-[3-[7-amino-6-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxyphenyl]-N,N,N'-trimethylpropane-1,3-diamine

C26H31ClN6O — CID 24890068

About N'-[3-[7-amino-6-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxyphenyl]-N,N,N'-trimethylpropane-1,3-diamine

N'-[3-[7-amino-6-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxyphenyl]-N,N,N'-trimethylpropane-1,3-diamine (PubChem CID 24890068) has the molecular formula C26H31ClN6O and a molecular weight of 479.03 g/mol. Its IUPAC name is N'-[3-[7-amino-6-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxyphenyl]-N,N,N'-trimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N'-[3-[7-amino-6-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxyphenyl]-N,N,N'-trimethylpropane-1,3-diamine
• PubChem CID: 24890068
• Molecular Formula: C26H31ClN6O
• Molecular Weight: 479.03 g/mol
• Exact Mass: 478.22
• IUPAC Name: N'-[3-[7-amino-6-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxyphenyl]-N,N,N'-trimethylpropane-1,3-diamine
• SMILES: COc1ccc(N(C)CCCN(C)C)cc1-c1cnn2c(N)c(-c3cccc(Cl)c3)c(C)nc12
• InChI: InChI=1S/C26H31ClN6O/c1-17-24(18-8-6-9-19(27)14-18)25(28)33-26(30-17)22(16-29-33)21-15-20(10-11-23(21)34-5)32(4)13-7-12-31(2)3/h6,8-11,14-16H,7,12-13,28H2,1-5H3
• InChIKey: JKVFXQHWGOLNOR-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 71.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.03
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[7-amino-6-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxyphenyl]-N,N,N'-trimethylpropane-1,3-diamine?

The IUPAC name of N'-[3-[7-amino-6-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxyphenyl]-N,N,N'-trimethylpropane-1,3-diamine (CID 24890068) is N'-[3-[7-amino-6-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxyphenyl]-N,N,N'-trimethylpropane-1,3-diamine.

What is the SMILES notation for N'-[3-[7-amino-6-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxyphenyl]-N,N,N'-trimethylpropane-1,3-diamine?

The canonical SMILES for N'-[3-[7-amino-6-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxyphenyl]-N,N,N'-trimethylpropane-1,3-diamine is COc1ccc(N(C)CCCN(C)C)cc1-c1cnn2c(N)c(-c3cccc(Cl)c3)c(C)nc12.

What is the InChIKey of N'-[3-[7-amino-6-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxyphenyl]-N,N,N'-trimethylpropane-1,3-diamine?

The InChIKey is JKVFXQHWGOLNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O/c1-17-24(18-8-6-9-19(27)14-18)25(28)33-26(30-17)22(16-29-33)21-15-20(10-11-23(21)34-5)32(4)13-7-12-31(2)3/h6,8-11,14-16H,7,12-13,28H2,1-5H3.

What are the key properties of N'-[3-[7-amino-6-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxyphenyl]-N,N,N'-trimethylpropane-1,3-diamine?

N'-[3-[7-amino-6-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxyphenyl]-N,N,N'-trimethylpropane-1,3-diamine has a molecular weight of 479.03 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[7-amino-6-(3-chlorophenyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-4-methoxyphenyl]-N,N,N'-trimethylpropane-1,3-diamine is sourced from PubChem (CID 24890068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).