[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C25H26FN5O2S — CID 158454566

IUPAC[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESC[C@H]1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6c(cc5F)CN=C6)c34)C2)C[C@H](C)O1
InChIInChI=1S/C25H26FN5O2S/c1-13-10-31(11-14(2)33-13)25(32)15-3-4-18-21(7-15)34-24-22(18)23(28-12-29-24)30-20-6-17-9-27-8-16(17)5-19(20)26/h5-6,9,12-15H,3-4,7-8,10-11H2,1-2H3,(H,28,29,30)/t13-,14-,15-/m0/s1
InChIKeyWQMGFUXZTZMJFB-KKUMJFAQSA-N
MW479.58 g/mol
LogP4.25
Rot. Bonds3

About [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 158454566) has the molecular formula C25H26FN5O2S and a molecular weight of 479.58 g/mol. Its IUPAC name is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID158454566
Molecular FormulaC25H26FN5O2S
Molecular Weight479.58 g/mol
Exact Mass479.18
IUPAC Name[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESC[C@H]1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6c(cc5F)CN=C6)c34)C2)C[C@H](C)O1
InChIInChI=1S/C25H26FN5O2S/c1-13-10-31(11-14(2)33-13)25(32)15-3-4-18-21(7-15)34-24-22(18)23(28-12-29-24)30-20-6-17-9-27-8-16(17)5-19(20)26/h5-6,9,12-15H,3-4,7-8,10-11H2,1-2H3,(H,28,29,30)/t13-,14-,15-/m0/s1
InChIKeyWQMGFUXZTZMJFB-KKUMJFAQSA-N
XLogP4.25
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone with MolForge

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Related Compounds

[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159843683
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159843685
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 161377753
[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 158053533
[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 158237961
[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 159626957
1-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile
CID 161152969
[(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 158454870
[4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 162091374
[(7S)-4-[(6-bromo-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 118096084
4-[(6-methoxy-1H-isoindol-5-yl)amino]-N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158986231
(2,6-dimethylmorpholin-4-yl)-[4-[5-ethenyl-4-(methylamino)-2-methylsulfanylanilino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 123417765

Frequently Asked Questions

What is the IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The IUPAC name of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 158454566) is [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is C[C@H]1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6c(cc5F)CN=C6)c34)C2)C[C@H](C)O1.
What is the InChIKey of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The InChIKey is WQMGFUXZTZMJFB-KKUMJFAQSA-N. The full InChI is InChI=1S/C25H26FN5O2S/c1-13-10-31(11-14(2)33-13)25(32)15-3-4-18-21(7-15)34-24-22(18)23(28-12-29-24)30-20-6-17-9-27-8-16(17)5-19(20)26/h5-6,9,12-15H,3-4,7-8,10-11H2,1-2H3,(H,28,29,30)/t13-,14-,15-/m0/s1.
What are the key properties of [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 479.58 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-fluoro-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 158454566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).