3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine

C22H21FN4O2 — CID 118255804

IUPAC3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine
SMILESCOc1ccc(-c2c(C)nn3cc(Nc4ccc(F)cc4)c(C)nc23)cc1OC
InChIInChI=1S/C22H21FN4O2/c1-13-18(25-17-8-6-16(23)7-9-17)12-27-22(24-13)21(14(2)26-27)15-5-10-19(28-3)20(11-15)29-4/h5-12,25H,1-4H3
InChIKeyNABTYIDCMCNJCV-UHFFFAOYSA-N
MW392.43 g/mol
LogP4.91
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine

3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine (PubChem CID 118255804) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine
PubChem CID118255804
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine
SMILESCOc1ccc(-c2c(C)nn3cc(Nc4ccc(F)cc4)c(C)nc23)cc1OC
InChIInChI=1S/C22H21FN4O2/c1-13-18(25-17-8-6-16(23)7-9-17)12-27-22(24-13)21(14(2)26-27)15-5-10-19(28-3)20(11-15)29-4/h5-12,25H,1-4H3
InChIKeyNABTYIDCMCNJCV-UHFFFAOYSA-N
XLogP4.91
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine (CID 118255804) is 3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine is COc1ccc(-c2c(C)nn3cc(Nc4ccc(F)cc4)c(C)nc23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine?
The InChIKey is NABTYIDCMCNJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-13-18(25-17-8-6-16(23)7-9-17)12-27-22(24-13)21(14(2)26-27)15-5-10-19(28-3)20(11-15)29-4/h5-12,25H,1-4H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine?
3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine has a molecular weight of 392.43 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-(4-fluorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-6-amine is sourced from PubChem (CID 118255804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).