3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide

C20H23FN6O2 — CID 85468747

IUPAC3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide
SMILESCCn1cc(Nc2ncc(CCc3cc(OC)cc(C(=O)NC)c3F)cn2)cn1
InChIInChI=1S/C20H23FN6O2/c1-4-27-12-15(11-25-27)26-20-23-9-13(10-24-20)5-6-14-7-16(29-3)8-17(18(14)21)19(28)22-2/h7-12H,4-6H2,1-3H3,(H,22,28)(H,23,24,26)
InChIKeyDCXKYSQARFKQGM-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.73
Rot. Bonds8

About 3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide

3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 85468747) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide
PubChem CID85468747
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide
SMILESCCn1cc(Nc2ncc(CCc3cc(OC)cc(C(=O)NC)c3F)cn2)cn1
InChIInChI=1S/C20H23FN6O2/c1-4-27-12-15(11-25-27)26-20-23-9-13(10-24-20)5-6-14-7-16(29-3)8-17(18(14)21)19(28)22-2/h7-12H,4-6H2,1-3H3,(H,22,28)(H,23,24,26)
InChIKeyDCXKYSQARFKQGM-UHFFFAOYSA-N
XLogP2.73
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide (CID 85468747) is 3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide is CCn1cc(Nc2ncc(CCc3cc(OC)cc(C(=O)NC)c3F)cn2)cn1.
What is the InChIKey of 3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?
The InChIKey is DCXKYSQARFKQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-4-27-12-15(11-25-27)26-20-23-9-13(10-24-20)5-6-14-7-16(29-3)8-17(18(14)21)19(28)22-2/h7-12H,4-6H2,1-3H3,(H,22,28)(H,23,24,26).
What are the key properties of 3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide?
3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 398.44 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(1-ethylpyrazol-4-yl)amino]pyrimidin-5-yl]ethyl]-2-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 85468747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).