5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile

C29H26N6 — CID 167058490

About 5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile

5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile (PubChem CID 167058490) has the molecular formula C29H26N6 and a molecular weight of 458.57 g/mol. Its IUPAC name is 5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile.

Molecular Properties

• Compound Name: 5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile
• PubChem CID: 167058490
• Molecular Formula: C29H26N6
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.22
• IUPAC Name: 5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile
• SMILES: CC1CNCC(C)N1c1ccc(-c2cnc3c(-c4cccc5c(C#N)cccc45)cnn3c2)cc1
• InChI: InChI=1S/C29H26N6/c1-19-14-31-15-20(2)35(19)24-11-9-21(10-12-24)23-16-32-29-28(17-33-34(29)18-23)27-8-4-6-25-22(13-30)5-3-7-26(25)27/h3-12,16-20,31H,14-15H2,1-2H3
• InChIKey: CAFMNHWAFRZKJY-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 69.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile?

The IUPAC name of 5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile (CID 167058490) is 5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile.

What is the SMILES notation for 5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile?

The canonical SMILES for 5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile is CC1CNCC(C)N1c1ccc(-c2cnc3c(-c4cccc5c(C#N)cccc45)cnn3c2)cc1.

What is the InChIKey of 5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile?

The InChIKey is CAFMNHWAFRZKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6/c1-19-14-31-15-20(2)35(19)24-11-9-21(10-12-24)23-16-32-29-28(17-33-34(29)18-23)27-8-4-6-25-22(13-30)5-3-7-26(25)27/h3-12,16-20,31H,14-15H2,1-2H3.

What are the key properties of 5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile?

5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile has a molecular weight of 458.57 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[4-(2,6-dimethylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 167058490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).