4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide

C26H30FN5O3 — CID 85469426

IUPAC4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccc(CN4CCOCC4)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C26H30FN5O3/c1-28-25(33)21-13-20(24(27)23(14-21)34-2)6-3-19-15-29-26(30-16-19)31-22-7-4-18(5-8-22)17-32-9-11-35-12-10-32/h4-5,7-8,13-16H,3,6,9-12,17H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyNNKYWLIYQPJFFB-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.34
Rot. Bonds9

About 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide

4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide (PubChem CID 85469426) has the molecular formula C26H30FN5O3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide
PubChem CID85469426
Molecular FormulaC26H30FN5O3
Molecular Weight479.56 g/mol
Exact Mass479.23
IUPAC Name4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide
SMILESCNC(=O)c1cc(CCc2cnc(Nc3ccc(CN4CCOCC4)cc3)nc2)c(F)c(OC)c1
InChIInChI=1S/C26H30FN5O3/c1-28-25(33)21-13-20(24(27)23(14-21)34-2)6-3-19-15-29-26(30-16-19)31-22-7-4-18(5-8-22)17-32-9-11-35-12-10-32/h4-5,7-8,13-16H,3,6,9-12,17H2,1-2H3,(H,28,33)(H,29,30,31)
InChIKeyNNKYWLIYQPJFFB-UHFFFAOYSA-N
XLogP3.34
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide (CID 85469426) is 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide is CNC(=O)c1cc(CCc2cnc(Nc3ccc(CN4CCOCC4)cc3)nc2)c(F)c(OC)c1.
What is the InChIKey of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide?
The InChIKey is NNKYWLIYQPJFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O3/c1-28-25(33)21-13-20(24(27)23(14-21)34-2)6-3-19-15-29-26(30-16-19)31-22-7-4-18(5-8-22)17-32-9-11-35-12-10-32/h4-5,7-8,13-16H,3,6,9-12,17H2,1-2H3,(H,28,33)(H,29,30,31).
What are the key properties of 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide?
4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide has a molecular weight of 479.56 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-methyl-5-[2-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-5-yl]ethyl]benzamide is sourced from PubChem (CID 85469426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).