3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide

C30H30FN5O2 — CID 77108459

IUPAC3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccccc3)n2)c(F)c1
InChIInChI=1S/C30H30FN5O2/c1-20-8-9-22(19-36-12-14-38-15-13-36)16-27(20)33-29(37)24-10-11-26(25(31)17-24)34-30-32-18-21(2)28(35-30)23-6-4-3-5-7-23/h3-11,16-18H,12-15,19H2,1-2H3,(H,33,37)(H,32,34,35)
InChIKeyXBKVECTYLIUJSD-UHFFFAOYSA-N
MW511.60 g/mol
LogP5.73
Rot. Bonds7

About 3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide

3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide (PubChem CID 77108459) has the molecular formula C30H30FN5O2 and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide
PubChem CID77108459
Molecular FormulaC30H30FN5O2
Molecular Weight511.60 g/mol
Exact Mass511.24
IUPAC Name3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccccc3)n2)c(F)c1
InChIInChI=1S/C30H30FN5O2/c1-20-8-9-22(19-36-12-14-38-15-13-36)16-27(20)33-29(37)24-10-11-26(25(31)17-24)34-30-32-18-21(2)28(35-30)23-6-4-3-5-7-23/h3-11,16-18H,12-15,19H2,1-2H3,(H,33,37)(H,32,34,35)
InChIKeyXBKVECTYLIUJSD-UHFFFAOYSA-N
XLogP5.73
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of 3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide (CID 77108459) is 3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for 3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for 3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide is Cc1ccc(CN2CCOCC2)cc1NC(=O)c1ccc(Nc2ncc(C)c(-c3ccccc3)n2)c(F)c1.
What is the InChIKey of 3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide?
The InChIKey is XBKVECTYLIUJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O2/c1-20-8-9-22(19-36-12-14-38-15-13-36)16-27(20)33-29(37)24-10-11-26(25(31)17-24)34-30-32-18-21(2)28(35-30)23-6-4-3-5-7-23/h3-11,16-18H,12-15,19H2,1-2H3,(H,33,37)(H,32,34,35).
What are the key properties of 3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide?
3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide has a molecular weight of 511.60 g/mol, XLogP of 5.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[(5-methyl-4-phenylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 77108459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).