5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine

C22H21FN6O — CID 58212440

IUPAC5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
SMILESCN(Cc1ccncn1)c1ccc(-c2cc(-c3cccc(OCCF)c3)[nH]n2)cn1
InChIInChI=1S/C22H21FN6O/c1-29(14-18-7-9-24-15-26-18)22-6-5-17(13-25-22)21-12-20(27-28-21)16-3-2-4-19(11-16)30-10-8-23/h2-7,9,11-13,15H,8,10,14H2,1H3,(H,27,28)
InChIKeyCESDKTKCWYHWJY-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.91
Rot. Bonds8

About 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine

5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine (PubChem CID 58212440) has the molecular formula C22H21FN6O and a molecular weight of 404.45 g/mol. Its IUPAC name is 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
PubChem CID58212440
Molecular FormulaC22H21FN6O
Molecular Weight404.45 g/mol
Exact Mass404.18
IUPAC Name5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
SMILESCN(Cc1ccncn1)c1ccc(-c2cc(-c3cccc(OCCF)c3)[nH]n2)cn1
InChIInChI=1S/C22H21FN6O/c1-29(14-18-7-9-24-15-26-18)22-6-5-17(13-25-22)21-12-20(27-28-21)16-3-2-4-19(11-16)30-10-8-23/h2-7,9,11-13,15H,8,10,14H2,1H3,(H,27,28)
InChIKeyCESDKTKCWYHWJY-UHFFFAOYSA-N
XLogP3.91
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine?
The IUPAC name of 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine (CID 58212440) is 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine?
The canonical SMILES for 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine is CN(Cc1ccncn1)c1ccc(-c2cc(-c3cccc(OCCF)c3)[nH]n2)cn1.
What is the InChIKey of 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine?
The InChIKey is CESDKTKCWYHWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O/c1-29(14-18-7-9-24-15-26-18)22-6-5-17(13-25-22)21-12-20(27-28-21)16-3-2-4-19(11-16)30-10-8-23/h2-7,9,11-13,15H,8,10,14H2,1H3,(H,27,28).
What are the key properties of 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine?
5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine has a molecular weight of 404.45 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-(2-fluoroethoxy)phenyl]-1H-pyrazol-3-yl]-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 58212440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).