[(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C24H26N6O2S2 — CID 118095925

IUPAC[(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCSc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCOC[C@H]1C)C3
InChIInChI=1S/C24H26N6O2S2/c1-13-11-32-6-5-30(13)24(31)14-3-4-16-19(8-14)34-23-21(16)22(25-12-26-23)28-18-7-15-10-27-29-17(15)9-20(18)33-2/h7,9-10,12-14H,3-6,8,11H2,1-2H3,(H,27,29)(H,25,26,28)/t13-,14+/m1/s1
InChIKeyFFINIXGXPCEWJK-KGLIPLIRSA-N
MW494.65 g/mol
LogP4.39
Rot. Bonds4

About [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

[(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 118095925) has the molecular formula C24H26N6O2S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID118095925
Molecular FormulaC24H26N6O2S2
Molecular Weight494.65 g/mol
Exact Mass494.16
IUPAC Name[(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESCSc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCOC[C@H]1C)C3
InChIInChI=1S/C24H26N6O2S2/c1-13-11-32-6-5-30(13)24(31)14-3-4-16-19(8-14)34-23-21(16)22(25-12-26-23)28-18-7-15-10-27-29-17(15)9-20(18)33-2/h7,9-10,12-14H,3-6,8,11H2,1-2H3,(H,27,29)(H,25,26,28)/t13-,14+/m1/s1
InChIKeyFFINIXGXPCEWJK-KGLIPLIRSA-N
XLogP4.39
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.65
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-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

(2-methylmorpholin-4-yl)-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096510
[(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 118554260
[(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118554302
[4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone
CID 123786190
[(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 160924959
(1-methylpiperidin-4-yl)-[3-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
CID 118543105
[4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperidin-1-ylmethanone
CID 118060691
[4-[(6-propan-2-yloxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-pyrrolidin-1-ylmethanone
CID 90031633
[(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
[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-thiomorpholin-4-ylmethanone
CID 118095958
4-[(6-fluoro-1H-indazol-5-yl)amino]-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 72695643
[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-[(7S)-4-[(6-methoxy-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118096388

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The IUPAC name of [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 118095925) is [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is CSc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCOC[C@H]1C)C3.
What is the InChIKey of [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The InChIKey is FFINIXGXPCEWJK-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H26N6O2S2/c1-13-11-32-6-5-30(13)24(31)14-3-4-16-19(8-14)34-23-21(16)22(25-12-26-23)28-18-7-15-10-27-29-17(15)9-20(18)33-2/h7,9-10,12-14H,3-6,8,11H2,1-2H3,(H,27,29)(H,25,26,28)/t13-,14+/m1/s1.
What are the key properties of [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
[(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 494.65 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-[(6-methylsulfanyl-1H-indazol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 118095925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).