2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

C30H31N7O — CID 95060279

IUPAC2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C2=C[C@@H](c3ccccc3)n3nnnc3N2CC(=O)N2CCN(c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C30H31N7O/c1-22-11-13-25(14-12-22)27-20-28(24-8-4-3-5-9-24)37-30(31-32-33-37)36(27)21-29(38)35-17-15-34(16-18-35)26-10-6-7-23(2)19-26/h3-14,19-20,28H,15-18,21H2,1-2H3/t28-/m0/s1
InChIKeyQGNKHYWJEHOYEH-NDEPHWFRSA-N
MW505.63 g/mol
LogP4.09
Rot. Bonds5

About 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone

2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (PubChem CID 95060279) has the molecular formula C30H31N7O and a molecular weight of 505.63 g/mol. Its IUPAC name is 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
PubChem CID95060279
Molecular FormulaC30H31N7O
Molecular Weight505.63 g/mol
Exact Mass505.26
IUPAC Name2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
SMILESCc1ccc(C2=C[C@@H](c3ccccc3)n3nnnc3N2CC(=O)N2CCN(c3cccc(C)c3)CC2)cc1
InChIInChI=1S/C30H31N7O/c1-22-11-13-25(14-12-22)27-20-28(24-8-4-3-5-9-24)37-30(31-32-33-37)36(27)21-29(38)35-17-15-34(16-18-35)26-10-6-7-23(2)19-26/h3-14,19-20,28H,15-18,21H2,1-2H3/t28-/m0/s1
InChIKeyQGNKHYWJEHOYEH-NDEPHWFRSA-N
XLogP4.09
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.63
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 53046539
2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 53046462
2-[5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-morpholin-4-ylethanone
CID 53046425
2-[(7S)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 95060371
2-[(7S)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 95060189
2-[(7R)-5,7-diphenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 95060131
2-[5,7-bis(4-methylphenyl)-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-morpholin-4-ylethanone
CID 53046537
2-[5-(4-chlorophenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-piperidin-1-ylethanone
CID 53046460
2-[7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 53214294
2-[(7S)-7-(4-chlorophenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-N-(3-methylphenyl)acetamide
CID 95060608
N-(3,4-difluorophenyl)-2-[7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 53046528
2-[(7R)-7-(4-methylphenyl)-5-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 95060429

Frequently Asked Questions

What is the IUPAC name of 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone (CID 95060279) is 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is Cc1ccc(C2=C[C@@H](c3ccccc3)n3nnnc3N2CC(=O)N2CCN(c3cccc(C)c3)CC2)cc1.
What is the InChIKey of 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
The InChIKey is QGNKHYWJEHOYEH-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H31N7O/c1-22-11-13-25(14-12-22)27-20-28(24-8-4-3-5-9-24)37-30(31-32-33-37)36(27)21-29(38)35-17-15-34(16-18-35)26-10-6-7-23(2)19-26/h3-14,19-20,28H,15-18,21H2,1-2H3/t28-/m0/s1.
What are the key properties of 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone?
2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone has a molecular weight of 505.63 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7S)-5-(4-methylphenyl)-7-phenyl-7H-tetrazolo[1,5-a]pyrimidin-4-yl]-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 95060279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).