(2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine

C66H79N13O9S — CID 157409832

IUPAC(2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
SMILESC[C@@H]1CN(c2cc(C3=NCc4ccc(OC5CCOCC5)cc43)ncn2)C[C@H](C)O1.C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1S(C)(=O)=O.c1nc(C2=NCc3ccc(OC4CCOCC4)cc32)cc(N2CCOCC2)n1
InChIInChI=1S/C23H28N4O3.C22H27N5O3S.C21H24N4O3/c1-15-12-27(13-16(2)29-15)22-10-21(25-14-26-22)23-20-9-19(4-3-17(20)11-24-23)30-18-5-7-28-8-6-18;1-15-13-26(8-9-27(15)31(3,28)29)20-11-19(24-14-25-20)21-18-10-17(30-22(2)6-7-22)5-4-16(18)12-23-21;1-2-17(28-16-3-7-26-8-4-16)11-18-15(1)13-22-21(18)19-12-20(24-14-23-19)25-5-9-27-10-6-25/h3-4,9-10,14-16,18H,5-8,11-13H2,1-2H3;4-5,10-11,14-15H,6-9,12-13H2,1-3H3;1-2,11-12,14,16H,3-10,13H2/t15-,16+;15-;/m.0./s1
InChIKeyBODLNEKORHRDJU-QJUDOJCGSA-N
MW1230.51 g/mol
LogP7.45
Rot. Bonds13

About (2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine

(2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine (PubChem CID 157409832) has the molecular formula C66H79N13O9S and a molecular weight of 1230.51 g/mol. Its IUPAC name is (2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
PubChem CID157409832
Molecular FormulaC66H79N13O9S
Molecular Weight1230.51 g/mol
Exact Mass1229.58
IUPAC Name(2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
SMILESC[C@@H]1CN(c2cc(C3=NCc4ccc(OC5CCOCC5)cc43)ncn2)C[C@H](C)O1.C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1S(C)(=O)=O.c1nc(C2=NCc3ccc(OC4CCOCC4)cc32)cc(N2CCOCC2)n1
InChIInChI=1S/C23H28N4O3.C22H27N5O3S.C21H24N4O3/c1-15-12-27(13-16(2)29-15)22-10-21(25-14-26-22)23-20-9-19(4-3-17(20)11-24-23)30-18-5-7-28-8-6-18;1-15-13-26(8-9-27(15)31(3,28)29)20-11-19(24-14-25-20)21-18-10-17(30-22(2)6-7-22)5-4-16(18)12-23-21;1-2-17(28-16-3-7-26-8-4-16)11-18-15(1)13-22-21(18)19-12-20(24-14-23-19)25-5-9-27-10-6-25/h3-4,9-10,14-16,18H,5-8,11-13H2,1-2H3;4-5,10-11,14-15H,6-9,12-13H2,1-3H3;1-2,11-12,14,16H,3-10,13H2/t15-,16+;15-;/m.0./s1
InChIKeyBODLNEKORHRDJU-QJUDOJCGSA-N
XLogP7.45
TPSA226.13 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.51
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze (2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine with MolForge

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Related Compounds

3-[6-(4-cyclopropylpiperazin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-(3,3-difluoroazetidin-1-yl)pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-[(2S)-1-methoxypropan-2-yl]oxy-1H-isoindole;2-(methoxymethyl)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;(3S,5R)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3,5-dimethylmorpholine;(3S)-4-[6-[6-[(2S)-1-methoxypropan-2-yl]oxy-3H-isoindol-1-yl]pyrimidin-4-yl]-3-methylmorpholine
CID 157507598
6-fluoro-5-(1-methylcyclopropyl)oxy-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
CID 157746341
3-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-6-fluoro-5-propan-2-yloxy-1H-isoindole
CID 157965898
6-fluoro-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole
CID 158515068
3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-5-ethoxy-1H-isoindole;3-[2-(4,4-difluoropiperidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;N-(2-methoxyethyl)-4-(6-propan-2-yloxy-3H-isoindol-1-yl)pyridin-2-amine;3-[2-(4-methoxypiperidin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;3-[2-(4-methylsulfonylpiperazin-1-yl)-4-pyridinyl]-5-propan-2-yloxy-1H-isoindole;4-[4-(6-propan-2-yloxy-3H-isoindol-1-yl)-2-pyridinyl]morpholine
CID 159400339
3-[6-[(3R)-4-(1-cyclopropylpropan-2-yl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole;3-[6-[(3R)-4-(1,1-difluoropropan-2-yl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole;3-[6-[(3R)-4-ethyl-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole;3-[6-[(3R)-4-(1-methoxypropan-2-yl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole;5-(1-methylcyclopropyl)oxy-3-[6-[(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl]pyrimidin-4-yl]-1H-isoindole
CID 160334125
3-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;3-[6-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;1-methyl-4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]piperazin-2-one;3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-5-propan-2-yloxy-1H-isoindole;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]morpholine;3-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane;4-[6-(6-propan-2-yloxy-3H-isoindol-1-yl)pyrimidin-4-yl]-1,4-thiazinane 1-oxide
CID 161129114
5-(7-{4-[2-(4-methanesulfonyl-piperazin-1-yl)-ethyl]-phenyl}-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-yl-bis-(4-methoxy-benzyl)-amine
CID 67385142
5-(7-{3-[2-(4-methanesulfonyl-piperazin-1-yl)-ethyl]-phenyl}-2-morpholin-4-yl-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-pyrimidin-2-yl-bis-(4-methoxy-benzyl)-amine
CID 67385463
3-[6-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]pyrimidin-4-yl]-5-(1-methylcyclopropyl)oxy-1H-isoindole
CID 146703858
(3R,5R)-3,5-dimethyl-4-[6-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine
CID 146727544
5-(2-methoxyethoxy)-3-[6-(4-methylsulfonylpiperazin-1-yl)pyrimidin-4-yl]-1H-isoindole
CID 147070630

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
The IUPAC name of (2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine (CID 157409832) is (2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine.
What is the SMILES notation for (2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
The canonical SMILES for (2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine is C[C@@H]1CN(c2cc(C3=NCc4ccc(OC5CCOCC5)cc43)ncn2)C[C@H](C)O1.C[C@H]1CN(c2cc(C3=NCc4ccc(OC5(C)CC5)cc43)ncn2)CCN1S(C)(=O)=O.c1nc(C2=NCc3ccc(OC4CCOCC4)cc32)cc(N2CCOCC2)n1.
What is the InChIKey of (2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
The InChIKey is BODLNEKORHRDJU-QJUDOJCGSA-N. The full InChI is InChI=1S/C23H28N4O3.C22H27N5O3S.C21H24N4O3/c1-15-12-27(13-16(2)29-15)22-10-21(25-14-26-22)23-20-9-19(4-3-17(20)11-24-23)30-18-5-7-28-8-6-18;1-15-13-26(8-9-27(15)31(3,28)29)20-11-19(24-14-25-20)21-18-10-17(30-22(2)6-7-22)5-4-16(18)12-23-21;1-2-17(28-16-3-7-26-8-4-16)11-18-15(1)13-22-21(18)19-12-20(24-14-23-19)25-5-9-27-10-6-25/h3-4,9-10,14-16,18H,5-8,11-13H2,1-2H3;4-5,10-11,14-15H,6-9,12-13H2,1-3H3;1-2,11-12,14,16H,3-10,13H2/t15-,16+;15-;/m.0./s1.
What are the key properties of (2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine?
(2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine has a molecular weight of 1230.51 g/mol, XLogP of 7.45, 13 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,6-dimethyl-4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine;5-(1-methylcyclopropyl)oxy-3-[6-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-4-yl]-1H-isoindole;4-[6-[6-(oxan-4-yloxy)-3H-isoindol-1-yl]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 157409832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).