[(3R)-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;(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C41H39N11O4S2 — CID 160924960

About [(3R)-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;(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

[(3R)-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;(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 160924960) has the molecular formula C41H39N11O4S2 and a molecular weight of 813.97 g/mol. Its IUPAC name is [(3R)-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;(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: [(3R)-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;(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 160924960
• Molecular Formula: C41H39N11O4S2
• Molecular Weight: 813.97 g/mol
• Exact Mass: 813.26
• IUPAC Name: [(3R)-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;(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: C[C@@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cnc5c(c4)C=NC5)c23)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cnc5c(c4)C=NC5)c23)C1
• InChI: InChI=1S/C23H24N6O2S.C18H15N5O2S/c1-13-11-31-5-4-29(13)23(30)14-2-3-17-19(7-14)32-22-20(17)21(26-12-27-22)28-16-6-15-8-24-10-18(15)25-9-16;24-18(25)9-1-2-12-14(4-9)26-17-15(12)16(21-8-22-17)23-11-3-10-5-19-7-13(10)20-6-11/h6,8-9,12-14H,2-5,7,10-11H2,1H3,(H,26,27,28);3,5-6,8-9H,1-2,4,7H2,(H,24,25)(H,21,22,23)/t13-,14+;9-/m10/s1
• InChIKey: SSNCHHBDEPOKSN-CNPPSKNESA-N
• XLogP: 6.07
• TPSA: 192.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.97
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(3R)-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;(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The IUPAC name of [(3R)-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;(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 160924960) is [(3R)-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;(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for [(3R)-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;(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for [(3R)-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;(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is C[C@@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cnc5c(c4)C=NC5)c23)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cnc5c(c4)C=NC5)c23)C1.

What is the InChIKey of [(3R)-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;(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The InChIKey is SSNCHHBDEPOKSN-CNPPSKNESA-N. The full InChI is InChI=1S/C23H24N6O2S.C18H15N5O2S/c1-13-11-31-5-4-29(13)23(30)14-2-3-17-19(7-14)32-22-20(17)21(26-12-27-22)28-16-6-15-8-24-10-18(15)25-9-16;24-18(25)9-1-2-12-14(4-9)26-17-15(12)16(21-8-22-17)23-11-3-10-5-19-7-13(10)20-6-11/h6,8-9,12-14H,2-5,7,10-11H2,1H3,(H,26,27,28);3,5-6,8-9H,1-2,4,7H2,(H,24,25)(H,21,22,23)/t13-,14+;9-/m10/s1.

What are the key properties of [(3R)-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;(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

[(3R)-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;(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 813.97 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-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;(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 160924960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).