(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

C25H28N6OS — CID 159914109

IUPAC(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
SMILESC[C@@H]1CN(c2cc(C3=NCc4ccc(-c5cnc(N6CCCC6)s5)cc43)ncn2)C[C@H](C)O1
InChIInChI=1S/C25H28N6OS/c1-16-13-31(14-17(2)32-16)23-10-21(28-15-29-23)24-20-9-18(5-6-19(20)11-26-24)22-12-27-25(33-22)30-7-3-4-8-30/h5-6,9-10,12,15-17H,3-4,7-8,11,13-14H2,1-2H3/t16-,17+
InChIKeyNXODDRQWGJGVFM-CALCHBBNSA-N
MW460.61 g/mol
LogP4.16
Rot. Bonds4

About (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

(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 (PubChem CID 159914109) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159914109
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name(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
SMILESC[C@@H]1CN(c2cc(C3=NCc4ccc(-c5cnc(N6CCCC6)s5)cc43)ncn2)C[C@H](C)O1
InChIInChI=1S/C25H28N6OS/c1-16-13-31(14-17(2)32-16)23-10-21(28-15-29-23)24-20-9-18(5-6-19(20)11-26-24)22-12-27-25(33-22)30-7-3-4-8-30/h5-6,9-10,12,15-17H,3-4,7-8,11,13-14H2,1-2H3/t16-,17+
InChIKeyNXODDRQWGJGVFM-CALCHBBNSA-N
XLogP4.16
TPSA66.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.61
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(2R,6S)-2,6-dimethyl-4-[6-[6-(1H-pyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 158740441
(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
[(2S,6S)-6-methyl-4-(6-pyrrolidin-1-ylpyrimidin-4-yl)morpholin-2-yl]methanol
CID 100653088
(3S,4S)-4-(dimethylamino)-1-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 159726399
2,2-dimethyl-4-[6-[6-(1-methylpyrazol-4-yl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 159183455
3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
CID 157245093
(2S,6R)-4-[6-(6-methoxy-3H-isoindol-1-yl)pyrimidin-4-yl]-2,6-dimethylmorpholine;4-[6-[6-(4-methoxy-3-pyridinyl)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;(2R)-2-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
CID 159814170
5-propan-2-yloxy-3-[6-(4-propylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
CID 157245094
3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-(furan-3-yl)-1H-isoindole
CID 161136577
3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
CID 158756160

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1CN(c2cc(C3=NCc4ccc(-c5cnc(N6CCCC6)s5)cc43)ncn2)C[C@H](C)O1.
What is the InChIKey of (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?
The InChIKey is NXODDRQWGJGVFM-CALCHBBNSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-16-13-31(14-17(2)32-16)23-10-21(28-15-29-23)24-20-9-18(5-6-19(20)11-26-24)22-12-27-25(33-22)30-7-3-4-8-30/h5-6,9-10,12,15-17H,3-4,7-8,11,13-14H2,1-2H3/t16-,17+.
What are the key properties of (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?
(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 has a molecular weight of 460.61 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159914109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).