(2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone

C26H31FN6O3 — CID 25177107

IUPAC(2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
SMILESCc1ncc(-c2nc(Nc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C26H31FN6O3/c1-16-14-32(15-17(2)36-16)25(34)19-4-6-20(7-5-19)30-26-29-12-22(27)24(31-26)23-13-28-18(3)33(23)21-8-10-35-11-9-21/h4-7,12-13,16-17,21H,8-11,14-15H2,1-3H3,(H,29,30,31)
InChIKeyNESKXHSMCNKEDN-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.13
Rot. Bonds5

About (2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone

(2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 25177107) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is (2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name(2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID25177107
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name(2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
SMILESCc1ncc(-c2nc(Nc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C26H31FN6O3/c1-16-14-32(15-17(2)36-16)25(34)19-4-6-20(7-5-19)30-26-29-12-22(27)24(31-26)23-13-28-18(3)33(23)21-8-10-35-11-9-21/h4-7,12-13,16-17,21H,8-11,14-15H2,1-3H3,(H,29,30,31)
InChIKeyNESKXHSMCNKEDN-UHFFFAOYSA-N
XLogP4.13
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of (2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone (CID 25177107) is (2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for (2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for (2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone is Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC(C)OC(C)C4)cc3)ncc2F)n1C1CCOCC1.
What is the InChIKey of (2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is NESKXHSMCNKEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-16-14-32(15-17(2)36-16)25(34)19-4-6-20(7-5-19)30-26-29-12-22(27)24(31-26)23-13-28-18(3)33(23)21-8-10-35-11-9-21/h4-7,12-13,16-17,21H,8-11,14-15H2,1-3H3,(H,29,30,31).
What are the key properties of (2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone?
(2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 494.57 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylmorpholin-4-yl)-[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 25177107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).