(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

C24H26N6O2S2 — CID 118096510

About (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

(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 (PubChem CID 118096510) has the molecular formula C24H26N6O2S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 118096510
• Molecular Formula: C24H26N6O2S2
• Molecular Weight: 494.65 g/mol
• Exact Mass: 494.16
• IUPAC Name: (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
• SMILES: CSc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCOC(C)C1)C3
• InChI: InChI=1S/C24H26N6O2S2/c1-13-11-30(5-6-32-13)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-/m0/s1
• InChIKey: YZYKBJNIBWCYJX-KZUDCZAMSA-N
• XLogP: 4.39
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.65
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CSc1cc2[nH]ncc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1CCOC(C)C1)C3.

What is the InChIKey of (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?

The InChIKey is YZYKBJNIBWCYJX-KZUDCZAMSA-N. The full InChI is InChI=1S/C24H26N6O2S2/c1-13-11-30(5-6-32-13)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-/m0/s1.

What are the key properties of (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?

(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 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 (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 is sourced from PubChem (CID 118096510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).