[3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

C43H44N12O5S2 — CID 159246670

About [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid

[3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 159246670) has the molecular formula C43H44N12O5S2 and a molecular weight of 873.04 g/mol. Its IUPAC name is [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 159246670
• Molecular Formula: C43H44N12O5S2
• Molecular Weight: 873.04 g/mol
• Exact Mass: 872.30
• IUPAC Name: [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: COc1nc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N1CC(N(C)C)C1)C4)C=NC2.COc1nc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)O)C4)C=NC2
• InChI: InChI=1S/C24H27N7O2S.C19H17N5O3S/c1-30(2)15-10-31(11-15)24(32)13-4-5-16-19(7-13)34-23-20(16)21(26-12-27-23)28-17-6-14-8-25-9-18(14)29-22(17)33-3;1-27-17-12(4-10-6-20-7-13(10)24-17)23-16-15-11-3-2-9(19(25)26)5-14(11)28-18(15)22-8-21-16/h6,8,12-13,15H,4-5,7,9-11H2,1-3H3,(H,26,27,28);4,6,8-9H,2-3,5,7H2,1H3,(H,25,26)(H,21,22,23)/t13-;9-/m00/s1
• InChIKey: KUTOWAKIQCFFNM-YSLLJANASA-N
• XLogP: 5.61
• TPSA: 205.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.04
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The IUPAC name of [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 159246670) is [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

What is the SMILES notation for [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The canonical SMILES for [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is COc1nc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N1CC(N(C)C)C1)C4)C=NC2.COc1nc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)O)C4)C=NC2.

What is the InChIKey of [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

The InChIKey is KUTOWAKIQCFFNM-YSLLJANASA-N. The full InChI is InChI=1S/C24H27N7O2S.C19H17N5O3S/c1-30(2)15-10-31(11-15)24(32)13-4-5-16-19(7-13)34-23-20(16)21(26-12-27-23)28-17-6-14-8-25-9-18(14)29-22(17)33-3;1-27-17-12(4-10-6-20-7-13(10)24-17)23-16-15-11-3-2-9(19(25)26)5-14(11)28-18(15)22-8-21-16/h6,8,12-13,15H,4-5,7,9-11H2,1-3H3,(H,26,27,28);4,6,8-9H,2-3,5,7H2,1H3,(H,25,26)(H,21,22,23)/t13-;9-/m00/s1.

What are the key properties of [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid?

[3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 873.04 g/mol, XLogP of 5.61, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(dimethylamino)azetidin-1-yl]-[(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 159246670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).