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

C23H23FN4O3S — CID 177379806

IUPAC3-(3-fluoro-4-methoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)cc(C)nc23)cc1F
InChIInChI=1S/C23H23FN4O3S/c1-14-10-21(25-13-16-6-5-7-18(11-16)32(4,29)30)28-23(26-14)22(15(2)27-28)17-8-9-20(31-3)19(24)12-17/h5-12,25H,13H2,1-4H3
InChIKeyXVAGDMXSKHFHKS-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.18
Rot. Bonds6

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

3-(3-fluoro-4-methoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 177379806) has the molecular formula C23H23FN4O3S and a molecular weight of 454.53 g/mol. Its IUPAC name is 3-(3-fluoro-4-methoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-(3-fluoro-4-methoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID177379806
Molecular FormulaC23H23FN4O3S
Molecular Weight454.53 g/mol
Exact Mass454.15
IUPAC Name3-(3-fluoro-4-methoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)cc(C)nc23)cc1F
InChIInChI=1S/C23H23FN4O3S/c1-14-10-21(25-13-16-6-5-7-18(11-16)32(4,29)30)28-23(26-14)22(15(2)27-28)17-8-9-20(31-3)19(24)12-17/h5-12,25H,13H2,1-4H3
InChIKeyXVAGDMXSKHFHKS-UHFFFAOYSA-N
XLogP4.18
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.18
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)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-(3-fluoro-4-methoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 177379806) is 3-(3-fluoro-4-methoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-(3-fluoro-4-methoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-(3-fluoro-4-methoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)cc(C)nc23)cc1F.
What is the InChIKey of 3-(3-fluoro-4-methoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is XVAGDMXSKHFHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3S/c1-14-10-21(25-13-16-6-5-7-18(11-16)32(4,29)30)28-23(26-14)22(15(2)27-28)17-8-9-20(31-3)19(24)12-17/h5-12,25H,13H2,1-4H3.
What are the key properties of 3-(3-fluoro-4-methoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-(3-fluoro-4-methoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 454.53 g/mol, XLogP of 4.18, 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)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 177379806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).