N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

C22H19FN4O3 — CID 177379798

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2c(C)nn3c(NCc4ccc5c(c4)OCO5)ccnc23)cc1F
InChIInChI=1S/C22H19FN4O3/c1-13-21(15-4-6-17(28-2)16(23)10-15)22-24-8-7-20(27(22)26-13)25-11-14-3-5-18-19(9-14)30-12-29-18/h3-10,25H,11-12H2,1-2H3
InChIKeySWZZYAPUZKKSNF-UHFFFAOYSA-N
MW406.42 g/mol
LogP4.19
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 177379798) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID177379798
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCOc1ccc(-c2c(C)nn3c(NCc4ccc5c(c4)OCO5)ccnc23)cc1F
InChIInChI=1S/C22H19FN4O3/c1-13-21(15-4-6-17(28-2)16(23)10-15)22-24-8-7-20(27(22)26-13)25-11-14-3-5-18-19(9-14)30-12-29-18/h3-10,25H,11-12H2,1-2H3
InChIKeySWZZYAPUZKKSNF-UHFFFAOYSA-N
XLogP4.19
TPSA69.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[2-(3-methylsulfonylphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 177379803
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-5-methylaniline
CID 2853674
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-[(3,4-dimethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860350
1-(1,3-benzodioxol-5-yl)-N-[(2-methoxy-4-pyridinyl)methyl]methanamine
CID 62991279
7-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidine
CID 56920453
N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 46097535
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2,5-dimethylpyrazolo[1,5-a]pyridin-7-amine
CID 91826234
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,3-benzodioxole-5-sulfonamide
CID 110780040
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-fluoro-4-methoxyphenyl)methyl]urea
CID 86928622
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxy-6-methylpyrimidin-2-amine
CID 115626945
4-(1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]pyrimidin-2-amine
CID 171989236
N-[(3-fluoro-4-methoxyphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110914500

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine (CID 177379798) is N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine is COc1ccc(-c2c(C)nn3c(NCc4ccc5c(c4)OCO5)ccnc23)cc1F.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is SWZZYAPUZKKSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-13-21(15-4-6-17(28-2)16(23)10-15)22-24-8-7-20(27(22)26-13)25-11-14-3-5-18-19(9-14)30-12-29-18/h3-10,25H,11-12H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine?
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 406.42 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-(3-fluoro-4-methoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 177379798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).