6-(3-chlorophenyl)-3-[5-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

C27H31ClN6O — CID 24890406

About 6-(3-chlorophenyl)-3-[5-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

6-(3-chlorophenyl)-3-[5-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 24890406) has the molecular formula C27H31ClN6O and a molecular weight of 491.04 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-3-[5-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 6-(3-chlorophenyl)-3-[5-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 24890406
• Molecular Formula: C27H31ClN6O
• Molecular Weight: 491.04 g/mol
• Exact Mass: 490.22
• IUPAC Name: 6-(3-chlorophenyl)-3-[5-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: COc1ccc(N2CCC(N(C)C)CC2)cc1-c1cnn2c(N)c(-c3cccc(Cl)c3)c(C)nc12
• InChI: InChI=1S/C27H31ClN6O/c1-17-25(18-6-5-7-19(28)14-18)26(29)34-27(31-17)23(16-30-34)22-15-21(8-9-24(22)35-4)33-12-10-20(11-13-33)32(2)3/h5-9,14-16,20H,10-13,29H2,1-4H3
• InChIKey: KSPIWVZVJMFOCU-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 71.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.04
LogP ≤ 5	5.15
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 6-(3-chlorophenyl)-3-[5-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 6-(3-chlorophenyl)-3-[5-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine (CID 24890406) is 6-(3-chlorophenyl)-3-[5-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 6-(3-chlorophenyl)-3-[5-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 6-(3-chlorophenyl)-3-[5-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine is COc1ccc(N2CCC(N(C)C)CC2)cc1-c1cnn2c(N)c(-c3cccc(Cl)c3)c(C)nc12.

What is the InChIKey of 6-(3-chlorophenyl)-3-[5-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is KSPIWVZVJMFOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O/c1-17-25(18-6-5-7-19(28)14-18)26(29)34-27(31-17)23(16-30-34)22-15-21(8-9-24(22)35-4)33-12-10-20(11-13-33)32(2)3/h5-9,14-16,20H,10-13,29H2,1-4H3.

What are the key properties of 6-(3-chlorophenyl)-3-[5-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine?

6-(3-chlorophenyl)-3-[5-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 491.04 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-chlorophenyl)-3-[5-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 24890406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).