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

C30H30FN5O3 — CID 171346756

IUPAC4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIInChI=1S/C30H30FN5O3/c31-24-8-11-26(28(20-24)39-21-22-4-2-1-3-5-22)27-12-13-33-30(35-27)34-25-9-6-23(7-10-25)29(37)32-14-15-36-16-18-38-19-17-36/h1-13,20H,14-19,21H2,(H,32,37)(H,33,34,35)
InChIKeyLDOJXHHBFKWNIW-UHFFFAOYSA-N
MW527.60 g/mol
LogP4.67
Rot. Bonds10

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

4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 171346756) has the molecular formula C30H30FN5O3 and a molecular weight of 527.60 g/mol. Its IUPAC name is 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

Compound Name4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
PubChem CID171346756
Molecular FormulaC30H30FN5O3
Molecular Weight527.60 g/mol
Exact Mass527.23
IUPAC Name4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
SMILESO=C(NCCN1CCOCC1)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1
InChIInChI=1S/C30H30FN5O3/c31-24-8-11-26(28(20-24)39-21-22-4-2-1-3-5-22)27-12-13-33-30(35-27)34-25-9-6-23(7-10-25)29(37)32-14-15-36-16-18-38-19-17-36/h1-13,20H,14-19,21H2,(H,32,37)(H,33,34,35)
InChIKeyLDOJXHHBFKWNIW-UHFFFAOYSA-N
XLogP4.67
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-morpholin-4-ylethyl)benzamide?
The IUPAC name of 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 171346756) is 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.
What is the SMILES notation for 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The canonical SMILES for 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is O=C(NCCN1CCOCC1)c1ccc(Nc2nccc(-c3ccc(F)cc3OCc3ccccc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
The InChIKey is LDOJXHHBFKWNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3/c31-24-8-11-26(28(20-24)39-21-22-4-2-1-3-5-22)27-12-13-33-30(35-27)34-25-9-6-23(7-10-25)29(37)32-14-15-36-16-18-38-19-17-36/h1-13,20H,14-19,21H2,(H,32,37)(H,33,34,35).
What are the key properties of 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?
4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 527.60 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluoro-2-phenylmethoxyphenyl)pyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 171346756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).