(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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

C42H43N11O5S2 — CID 158162880

About (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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

(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 158162880) has the molecular formula C42H43N11O5S2 and a molecular weight of 846.01 g/mol. Its IUPAC name is (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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: (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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: 158162880
• Molecular Formula: C42H43N11O5S2
• Molecular Weight: 846.01 g/mol
• Exact Mass: 845.29
• IUPAC Name: (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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)N(C)C(C)C)C4)C=NC2.COc1nc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)O)C4)C=NC2
• InChI: InChI=1S/C23H26N6O2S.C19H17N5O3S/c1-12(2)29(3)23(30)13-5-6-15-18(8-13)32-22-19(15)20(25-11-26-22)27-16-7-14-9-24-10-17(14)28-21(16)31-4;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/h7,9,11-13H,5-6,8,10H2,1-4H3,(H,25,26,27);4,6,8-9H,2-3,5,7H2,1H3,(H,25,26)(H,21,22,23)/t13-;9-/m00/s1
• InChIKey: FWMLMBOAOSEBLL-YSLLJANASA-N
• XLogP: 6.70
• TPSA: 202.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.01
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 158162880) is (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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)N(C)C(C)C)C4)C=NC2.COc1nc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)O)C4)C=NC2.

What is the InChIKey of (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 FWMLMBOAOSEBLL-YSLLJANASA-N. The full InChI is InChI=1S/C23H26N6O2S.C19H17N5O3S/c1-12(2)29(3)23(30)13-5-6-15-18(8-13)32-22-19(15)20(25-11-26-22)27-16-7-14-9-24-10-17(14)28-21(16)31-4;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/h7,9,11-13H,5-6,8,10H2,1-4H3,(H,25,26,27);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 (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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?

(7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 846.01 g/mol, XLogP of 6.70, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 158162880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).