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

C40H39N11O4S2 — CID 158813079

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

(7S)-N-(2-methoxyethyl)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 158813079) has the molecular formula C40H39N11O4S2 and a molecular weight of 801.96 g/mol. Its IUPAC name is (7S)-N-(2-methoxyethyl)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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: (7S)-N-(2-methoxyethyl)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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: 158813079
• Molecular Formula: C40H39N11O4S2
• Molecular Weight: 801.96 g/mol
• Exact Mass: 801.26
• IUPAC Name: (7S)-N-(2-methoxyethyl)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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: COCCN(C)C(=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/C22H24N6O2S.C18H15N5O2S/c1-28(5-6-30-2)22(29)13-3-4-16-18(8-13)31-21-19(16)20(25-12-26-21)27-15-7-14-9-23-11-17(14)24-10-15;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/h7,9-10,12-13H,3-6,8,11H2,1-2H3,(H,25,26,27);3,5-6,8-9H,1-2,4,7H2,(H,24,25)(H,21,22,23)/t13-;9-/m00/s1
• InChIKey: IUXUWGJTJJBROM-YSLLJANASA-N
• XLogP: 5.92
• TPSA: 192.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	801.96
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2-methoxyethyl)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 (7S)-N-(2-methoxyethyl)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 158813079) is (7S)-N-(2-methoxyethyl)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 (7S)-N-(2-methoxyethyl)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 (7S)-N-(2-methoxyethyl)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 COCCN(C)C(=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 (7S)-N-(2-methoxyethyl)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 IUXUWGJTJJBROM-YSLLJANASA-N. The full InChI is InChI=1S/C22H24N6O2S.C18H15N5O2S/c1-28(5-6-30-2)22(29)13-3-4-16-18(8-13)31-21-19(16)20(25-12-26-21)27-15-7-14-9-23-11-17(14)24-10-15;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/h7,9-10,12-13H,3-6,8,11H2,1-2H3,(H,25,26,27);3,5-6,8-9H,1-2,4,7H2,(H,24,25)(H,21,22,23)/t13-;9-/m00/s1.

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

(7S)-N-(2-methoxyethyl)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 801.96 g/mol, XLogP of 5.92, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(2-methoxyethyl)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(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 158813079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).