3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C22H21FN4O3S — CID 177379801

IUPAC3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2c(C)nn3c(NCc4ccc(S(C)(=O)=O)cc4)ccnc23)cc1F
InChIInChI=1S/C22H21FN4O3S/c1-14-21(16-6-9-19(30-2)18(23)12-16)22-24-11-10-20(27(22)26-14)25-13-15-4-7-17(8-5-15)31(3,28)29/h4-12,25H,13H2,1-3H3
InChIKeyFBDDPPWYCYMGGB-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.87
Rot. Bonds6

About 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 177379801) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID177379801
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2c(C)nn3c(NCc4ccc(S(C)(=O)=O)cc4)ccnc23)cc1F
InChIInChI=1S/C22H21FN4O3S/c1-14-21(16-6-9-19(30-2)18(23)12-16)22-24-11-10-20(27(22)26-14)25-13-15-4-7-17(8-5-15)31(3,28)29/h4-12,25H,13H2,1-3H3
InChIKeyFBDDPPWYCYMGGB-UHFFFAOYSA-N
XLogP3.87
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 177379801) is 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is COc1ccc(-c2c(C)nn3c(NCc4ccc(S(C)(=O)=O)cc4)ccnc23)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FBDDPPWYCYMGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-14-21(16-6-9-19(30-2)18(23)12-16)22-24-11-10-20(27(22)26-14)25-13-15-4-7-17(8-5-15)31(3,28)29/h4-12,25H,13H2,1-3H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 440.50 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 177379801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).