5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

C25H27ClN4 — CID 3487393

IUPAC5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(C)cc(Nc2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)c1
InChIInChI=1S/C25H27ClN4/c1-15-11-16(2)13-20(12-15)27-22-14-21(25(4,5)6)28-24-23(17(3)29-30(22)24)18-7-9-19(26)10-8-18/h7-14,27H,1-6H3
InChIKeyWRTBRKHKPLBEHH-UHFFFAOYSA-N
MW418.97 g/mol
LogP7.02
Rot. Bonds3

About 5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 3487393) has the molecular formula C25H27ClN4 and a molecular weight of 418.97 g/mol. Its IUPAC name is 5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID3487393
Molecular FormulaC25H27ClN4
Molecular Weight418.97 g/mol
Exact Mass418.19
IUPAC Name5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(C)cc(Nc2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)c1
InChIInChI=1S/C25H27ClN4/c1-15-11-16(2)13-20(12-15)27-22-14-21(25(4,5)6)28-24-23(17(3)29-30(22)24)18-7-9-19(26)10-8-18/h7-14,27H,1-6H3
InChIKeyWRTBRKHKPLBEHH-UHFFFAOYSA-N
XLogP7.02
TPSA42.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine (CID 3487393) is 5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine is Cc1cc(C)cc(Nc2cc(C(C)(C)C)nc3c(-c4ccc(Cl)cc4)c(C)nn23)c1.
What is the InChIKey of 5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is WRTBRKHKPLBEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4/c1-15-11-16(2)13-20(12-15)27-22-14-21(25(4,5)6)28-24-23(17(3)29-30(22)24)18-7-9-19(26)10-8-18/h7-14,27H,1-6H3.
What are the key properties of 5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine?
5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 418.97 g/mol, XLogP of 7.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 3487393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).