4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide

C31H32FN5O2 — CID 171354819

IUPAC4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCCC1)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIInChI=1S/C31H32FN5O2/c32-25-11-14-27(29(21-25)39-22-23-7-3-1-4-8-23)28-15-16-34-31(36-28)35-26-12-9-24(10-13-26)30(38)33-17-20-37-18-5-2-6-19-37/h1,3-4,7-16,21H,2,5-6,17-20,22H2,(H,33,38)(H,34,35,36)
InChIKeyOYQAHXYUIUFRMJ-UHFFFAOYSA-N
MW525.63 g/mol
LogP5.82
Rot. Bonds10

About 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide

4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide (PubChem CID 171354819) has the molecular formula C31H32FN5O2 and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide
PubChem CID171354819
Molecular FormulaC31H32FN5O2
Molecular Weight525.63 g/mol
Exact Mass525.25
IUPAC Name4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide
SMILESO=C(NCCN1CCCCC1)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIInChI=1S/C31H32FN5O2/c32-25-11-14-27(29(21-25)39-22-23-7-3-1-4-8-23)28-15-16-34-31(36-28)35-26-12-9-24(10-13-26)30(38)33-17-20-37-18-5-2-6-19-37/h1,3-4,7-16,21H,2,5-6,17-20,22H2,(H,33,38)(H,34,35,36)
InChIKeyOYQAHXYUIUFRMJ-UHFFFAOYSA-N
XLogP5.82
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide?
The IUPAC name of 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide (CID 171354819) is 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide?
The canonical SMILES for 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide is O=C(NCCN1CCCCC1)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide?
The InChIKey is OYQAHXYUIUFRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O2/c32-25-11-14-27(29(21-25)39-22-23-7-3-1-4-8-23)28-15-16-34-31(36-28)35-26-12-9-24(10-13-26)30(38)33-17-20-37-18-5-2-6-19-37/h1,3-4,7-16,21H,2,5-6,17-20,22H2,(H,33,38)(H,34,35,36).
What are the key properties of 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide?
4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide has a molecular weight of 525.63 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-piperidin-1-ylethyl)benzamide is sourced from PubChem (CID 171354819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).