1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

C26H28N4O2 — CID 58207266

IUPAC1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCOc1ccc(CNc2cc(CC(=O)c3ccc(C(C)(C)C)cc3)nc3ccnn23)cc1
InChIInChI=1S/C26H28N4O2/c1-26(2,3)20-9-7-19(8-10-20)23(31)15-21-16-25(30-24(29-21)13-14-28-30)27-17-18-5-11-22(32-4)12-6-18/h5-14,16,27H,15,17H2,1-4H3
InChIKeyGYOXJYHCQQCVDC-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.07
Rot. Bonds7

About 1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone

1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (PubChem CID 58207266) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
PubChem CID58207266
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCOc1ccc(CNc2cc(CC(=O)c3ccc(C(C)(C)C)cc3)nc3ccnn23)cc1
InChIInChI=1S/C26H28N4O2/c1-26(2,3)20-9-7-19(8-10-20)23(31)15-21-16-25(30-24(29-21)13-14-28-30)27-17-18-5-11-22(32-4)12-6-18/h5-14,16,27H,15,17H2,1-4H3
InChIKeyGYOXJYHCQQCVDC-UHFFFAOYSA-N
XLogP5.07
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone (CID 58207266) is 1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is COc1ccc(CNc2cc(CC(=O)c3ccc(C(C)(C)C)cc3)nc3ccnn23)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The InChIKey is GYOXJYHCQQCVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-26(2,3)20-9-7-19(8-10-20)23(31)15-21-16-25(30-24(29-21)13-14-28-30)27-17-18-5-11-22(32-4)12-6-18/h5-14,16,27H,15,17H2,1-4H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone has a molecular weight of 428.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-[7-[(4-methoxyphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 58207266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).