3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide

C26H29FN6O3 — CID 22594080

IUPAC3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ccnc(N2CCOCC2)n1
InChIInChI=1S/C26H29FN6O3/c1-18-2-3-21(17-23(18)30-24-4-5-28-26(31-24)33-8-12-36-13-9-33)29-25(34)19-14-20(27)16-22(15-19)32-6-10-35-11-7-32/h2-5,14-17H,6-13H2,1H3,(H,29,34)(H,28,30,31)
InChIKeyCMSNXLDXFODIFB-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.59
Rot. Bonds6

About 3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide

3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide (PubChem CID 22594080) has the molecular formula C26H29FN6O3 and a molecular weight of 492.56 g/mol. Its IUPAC name is 3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide
PubChem CID22594080
Molecular FormulaC26H29FN6O3
Molecular Weight492.56 g/mol
Exact Mass492.23
IUPAC Name3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide
SMILESCc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ccnc(N2CCOCC2)n1
InChIInChI=1S/C26H29FN6O3/c1-18-2-3-21(17-23(18)30-24-4-5-28-26(31-24)33-8-12-36-13-9-33)29-25(34)19-14-20(27)16-22(15-19)32-6-10-35-11-7-32/h2-5,14-17H,6-13H2,1H3,(H,29,34)(H,28,30,31)
InChIKeyCMSNXLDXFODIFB-UHFFFAOYSA-N
XLogP3.59
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide?
The IUPAC name of 3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide (CID 22594080) is 3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide.
What is the SMILES notation for 3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide?
The canonical SMILES for 3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide is Cc1ccc(NC(=O)c2cc(F)cc(N3CCOCC3)c2)cc1Nc1ccnc(N2CCOCC2)n1.
What is the InChIKey of 3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide?
The InChIKey is CMSNXLDXFODIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O3/c1-18-2-3-21(17-23(18)30-24-4-5-28-26(31-24)33-8-12-36-13-9-33)29-25(34)19-14-20(27)16-22(15-19)32-6-10-35-11-7-32/h2-5,14-17H,6-13H2,1H3,(H,29,34)(H,28,30,31).
What are the key properties of 3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide?
3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide has a molecular weight of 492.56 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-methyl-3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]phenyl]-5-morpholin-4-ylbenzamide is sourced from PubChem (CID 22594080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).