6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine

C29H27N9 — CID 118664822

About 6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine

6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 118664822) has the molecular formula C29H27N9 and a molecular weight of 501.60 g/mol. Its IUPAC name is 6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine
• PubChem CID: 118664822
• Molecular Formula: C29H27N9
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.24
• IUPAC Name: 6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine
• SMILES: C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(-c5nn[nH]n5)c5ccccc45)cnn3c2)cc1
• InChI: InChI=1S/C29H27N9/c1-18-13-30-14-19(2)38(18)22-9-7-20(8-10-22)21-15-31-29-27(16-32-37(29)17-21)25-11-12-26(28-33-35-36-34-28)24-6-4-3-5-23(24)25/h3-12,15-19,30H,13-14H2,1-2H3,(H,33,34,35,36)/t18-,19+
• InChIKey: SMWGPZAPMAVKIP-KDURUIRLSA-N
• XLogP: 4.58
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine?

The IUPAC name of 6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine (CID 118664822) is 6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine is C[C@@H]1CNC[C@H](C)N1c1ccc(-c2cnc3c(-c4ccc(-c5nn[nH]n5)c5ccccc45)cnn3c2)cc1.

What is the InChIKey of 6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine?

The InChIKey is SMWGPZAPMAVKIP-KDURUIRLSA-N. The full InChI is InChI=1S/C29H27N9/c1-18-13-30-14-19(2)38(18)22-9-7-20(8-10-22)21-15-31-29-27(16-32-37(29)17-21)25-11-12-26(28-33-35-36-34-28)24-6-4-3-5-23(24)25/h3-12,15-19,30H,13-14H2,1-2H3,(H,33,34,35,36)/t18-,19+.

What are the key properties of 6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine?

6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 501.60 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]phenyl]-3-[4-(2H-tetrazol-5-yl)naphthalen-1-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 118664822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).