(2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine

C21H22N6O — CID 158740441

IUPAC(2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
SMILESC[C@@H]1CN(c2cc(C3=NCc4ccc(-c5cn[nH]c5)cc43)ncn2)C[C@H](C)O1
InChIInChI=1S/C21H22N6O/c1-13-10-27(11-14(2)28-13)20-6-19(23-12-24-20)21-18-5-15(17-8-25-26-9-17)3-4-16(18)7-22-21/h3-6,8-9,12-14H,7,10-11H2,1-2H3,(H,25,26)/t13-,14+
InChIKeyIMFOIZKICUUYNJ-OKILXGFUSA-N
MW374.45 g/mol
LogP2.83
Rot. Bonds3

About (2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine

(2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine (PubChem CID 158740441) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
PubChem CID158740441
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name(2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
SMILESC[C@@H]1CN(c2cc(C3=NCc4ccc(-c5cn[nH]c5)cc43)ncn2)C[C@H](C)O1
InChIInChI=1S/C21H22N6O/c1-13-10-27(11-14(2)28-13)20-6-19(23-12-24-20)21-18-5-15(17-8-25-26-9-17)3-4-16(18)7-22-21/h3-6,8-9,12-14H,7,10-11H2,1-2H3,(H,25,26)/t13-,14+
InChIKeyIMFOIZKICUUYNJ-OKILXGFUSA-N
XLogP2.83
TPSA79.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,6R)-2,6-dimethyl-4-[6-[6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 159914109
(2R,6S)-4-[6-[6-(1-ethylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2,6-dimethylmorpholine
CID 147343969
(2S,6R)-2,6-dimethyl-4-[6-(6-propan-2-yloxy-3H-pyrrolo[3,4-c]pyridin-1-yl)pyrimidin-4-yl]morpholine
CID 158298103
4-[6-(6-pyrimidin-5-yl-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine
CID 159647573
3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole
CID 161136577
2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 159183455
(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 159726399
5-(1-methylcyclopropyl)oxy-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
CID 147980565
(2S)-4-[6-[5-fluoro-6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-2-methylmorpholine
CID 157387812
3-[6-[(3S)-3-methoxypyrrolidin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
CID 159514532
(2R,6R)-2,6-dimethyl-4-(6-methylpyrimidin-4-yl)morpholine
CID 42270575
4-[3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-5-yl]benzonitrile
CID 118652680

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
The IUPAC name of (2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine (CID 158740441) is (2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
The canonical SMILES for (2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine is C[C@@H]1CN(c2cc(C3=NCc4ccc(-c5cn[nH]c5)cc43)ncn2)C[C@H](C)O1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
The InChIKey is IMFOIZKICUUYNJ-OKILXGFUSA-N. The full InChI is InChI=1S/C21H22N6O/c1-13-10-27(11-14(2)28-13)20-6-19(23-12-24-20)21-18-5-15(17-8-25-26-9-17)3-4-16(18)7-22-21/h3-6,8-9,12-14H,7,10-11H2,1-2H3,(H,25,26)/t13-,14+.
What are the key properties of (2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
(2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine has a molecular weight of 374.45 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 158740441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).