4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide

C26H23FN4O2 — CID 97043915

IUPAC4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(Nc3ccnc(-c4ccc(F)cc4)n3)cc2)c1
InChIInChI=1S/C26H23FN4O2/c1-17(20-4-3-5-23(16-20)33-2)29-26(32)19-8-12-22(13-9-19)30-24-14-15-28-25(31-24)18-6-10-21(27)11-7-18/h3-17H,1-2H3,(H,29,32)(H,28,30,31)/t17-/m1/s1
InChIKeyRZDXHKJGCWYXRM-QGZVFWFLSA-N
MW442.49 g/mol
LogP5.53
Rot. Bonds7

About 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide

4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide (PubChem CID 97043915) has the molecular formula C26H23FN4O2 and a molecular weight of 442.49 g/mol. Its IUPAC name is 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
PubChem CID97043915
Molecular FormulaC26H23FN4O2
Molecular Weight442.49 g/mol
Exact Mass442.18
IUPAC Name4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
SMILESCOc1cccc([C@@H](C)NC(=O)c2ccc(Nc3ccnc(-c4ccc(F)cc4)n3)cc2)c1
InChIInChI=1S/C26H23FN4O2/c1-17(20-4-3-5-23(16-20)33-2)29-26(32)19-8-12-22(13-9-19)30-24-14-15-28-25(31-24)18-6-10-21(27)11-7-18/h3-17H,1-2H3,(H,29,32)(H,28,30,31)/t17-/m1/s1
InChIKeyRZDXHKJGCWYXRM-QGZVFWFLSA-N
XLogP5.53
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 53078203
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-methoxyphenyl)benzamide
CID 53078296
4-(2,6-dimethyl-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 68511029
4-[[2-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-[(3-methoxyphenyl)methyl]benzamide
CID 53078315
4-[2-(2-hydroxyethylamino)-4-pyridinyl]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 155518157
4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-propylbenzamide
CID 53078145
4-amino-N-[1-(3-methoxyphenyl)ethyl]benzamide
CID 60927518
4-amino-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide
CID 81373217
N-[1-(4-fluorophenyl)ethyl]-4-methoxybenzamide
CID 17406706
N-[1-(3-methoxyphenyl)ethyl]quinoline-6-carboxamide
CID 69276532
3-[2-(4-fluorophenyl)pyrimidin-4-yl]oxy-N-[(1R)-1-(4-methylphenyl)ethyl]benzamide
CID 92883131
N-(4-bromophenyl)-4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 53006978

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
The IUPAC name of 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide (CID 97043915) is 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
The canonical SMILES for 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide is COc1cccc([C@@H](C)NC(=O)c2ccc(Nc3ccnc(-c4ccc(F)cc4)n3)cc2)c1.
What is the InChIKey of 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
The InChIKey is RZDXHKJGCWYXRM-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H23FN4O2/c1-17(20-4-3-5-23(16-20)33-2)29-26(32)19-8-12-22(13-9-19)30-24-14-15-28-25(31-24)18-6-10-21(27)11-7-18/h3-17H,1-2H3,(H,29,32)(H,28,30,31)/t17-/m1/s1.
What are the key properties of 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide?
4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide has a molecular weight of 442.49 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-[(1R)-1-(3-methoxyphenyl)ethyl]benzamide is sourced from PubChem (CID 97043915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).