1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone

C32H33N5O3 — CID 153050576

IUPAC1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone
SMILESCOc1cc(Nc2nc3c(-c4cccc(CC(=O)c5ccc(C(C)(C)C)cc5)c4C)nccn3n2)cc(OC)c1
InChIInChI=1S/C32H33N5O3/c1-20-22(16-28(38)21-10-12-23(13-11-21)32(2,3)4)8-7-9-27(20)29-30-35-31(36-37(30)15-14-33-29)34-24-17-25(39-5)19-26(18-24)40-6/h7-15,17-19H,16H2,1-6H3,(H,34,36)
InChIKeyVHLZNHBHMJHNHR-UHFFFAOYSA-N
MW535.65 g/mol
LogP6.58
Rot. Bonds8

About 1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone

1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone (PubChem CID 153050576) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone
PubChem CID153050576
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Name1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone
SMILESCOc1cc(Nc2nc3c(-c4cccc(CC(=O)c5ccc(C(C)(C)C)cc5)c4C)nccn3n2)cc(OC)c1
InChIInChI=1S/C32H33N5O3/c1-20-22(16-28(38)21-10-12-23(13-11-21)32(2,3)4)8-7-9-27(20)29-30-35-31(36-37(30)15-14-33-29)34-24-17-25(39-5)19-26(18-24)40-6/h7-15,17-19H,16H2,1-6H3,(H,34,36)
InChIKeyVHLZNHBHMJHNHR-UHFFFAOYSA-N
XLogP6.58
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone (CID 153050576) is 1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone is COc1cc(Nc2nc3c(-c4cccc(CC(=O)c5ccc(C(C)(C)C)cc5)c4C)nccn3n2)cc(OC)c1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone?
The InChIKey is VHLZNHBHMJHNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O3/c1-20-22(16-28(38)21-10-12-23(13-11-21)32(2,3)4)8-7-9-27(20)29-30-35-31(36-37(30)15-14-33-29)34-24-17-25(39-5)19-26(18-24)40-6/h7-15,17-19H,16H2,1-6H3,(H,34,36).
What are the key properties of 1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone?
1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone has a molecular weight of 535.65 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[3-[2-(3,5-dimethoxyanilino)-[1,2,4]triazolo[1,5-a]pyrazin-8-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 153050576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).