4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide

C21H18FN5O2 — CID 134327038

IUPAC4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(C(=O)N(C)C)cc3)c2n1
InChIInChI=1S/C21H18FN5O2/c1-27(2)21(28)13-9-7-12(8-10-13)18-19-15(25-26-18)11-23-20(24-19)17-14(22)5-4-6-16(17)29-3/h4-11H,1-3H3,(H,25,26)
InChIKeyFFWJTEGEARZFPI-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.54
Rot. Bonds4

About 4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide

4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide (PubChem CID 134327038) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide
PubChem CID134327038
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide
SMILESCOc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(C(=O)N(C)C)cc3)c2n1
InChIInChI=1S/C21H18FN5O2/c1-27(2)21(28)13-9-7-12(8-10-13)18-19-15(25-26-18)11-23-20(24-19)17-14(22)5-4-6-16(17)29-3/h4-11H,1-3H3,(H,25,26)
InChIKeyFFWJTEGEARZFPI-UHFFFAOYSA-N
XLogP3.54
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide (CID 134327038) is 4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide is COc1cccc(F)c1-c1ncc2[nH]nc(-c3ccc(C(=O)N(C)C)cc3)c2n1.
What is the InChIKey of 4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide?
The InChIKey is FFWJTEGEARZFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-27(2)21(28)13-9-7-12(8-10-13)18-19-15(25-26-18)11-23-20(24-19)17-14(22)5-4-6-16(17)29-3/h4-11H,1-3H3,(H,25,26).
What are the key properties of 4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide?
4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide has a molecular weight of 391.41 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[4,3-d]pyrimidin-3-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 134327038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).