3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

C23H24FN5O2 — CID 122287611

IUPAC3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1F
InChIInChI=1S/C23H24FN5O2/c1-15-13-21(29-11-3-4-12-29)28-23(25-15)27-18-8-6-17(7-9-18)26-22(30)16-5-10-20(31-2)19(24)14-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyPQYCRZLWVAAYAP-UHFFFAOYSA-N
MW421.48 g/mol
LogP4.53
Rot. Bonds6

About 3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide

3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 122287611) has the molecular formula C23H24FN5O2 and a molecular weight of 421.48 g/mol. Its IUPAC name is 3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID122287611
Molecular FormulaC23H24FN5O2
Molecular Weight421.48 g/mol
Exact Mass421.19
IUPAC Name3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCOc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1F
InChIInChI=1S/C23H24FN5O2/c1-15-13-21(29-11-3-4-12-29)28-23(25-15)27-18-8-6-17(7-9-18)26-22(30)16-5-10-20(31-2)19(24)14-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,26,30)(H,25,27,28)
InChIKeyPQYCRZLWVAAYAP-UHFFFAOYSA-N
XLogP4.53
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 122287611) is 3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is COc1ccc(C(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)cc1F.
What is the InChIKey of 3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is PQYCRZLWVAAYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O2/c1-15-13-21(29-11-3-4-12-29)28-23(25-15)27-18-8-6-17(7-9-18)26-22(30)16-5-10-20(31-2)19(24)14-16/h5-10,13-14H,3-4,11-12H2,1-2H3,(H,26,30)(H,25,27,28).
What are the key properties of 3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide?
3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 421.48 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methoxy-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 122287611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).