(7S)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-N-(3,3,3-trifluoropropyl)-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

C40H36F3N11O3S2 — CID 161264338

About (7S)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-N-(3,3,3-trifluoropropyl)-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-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-N-(3,3,3-trifluoropropyl)-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 161264338) has the molecular formula C40H36F3N11O3S2 and a molecular weight of 839.93 g/mol. Its IUPAC name is (7S)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-N-(3,3,3-trifluoropropyl)-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-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-N-(3,3,3-trifluoropropyl)-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: 161264338
• Molecular Formula: C40H36F3N11O3S2
• Molecular Weight: 839.93 g/mol
• Exact Mass: 839.24
• IUPAC Name: (7S)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-N-(3,3,3-trifluoropropyl)-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: CN(CCC(F)(F)F)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/C22H21F3N6OS.C18H15N5O2S/c1-31(5-4-22(23,24)25)21(32)12-2-3-15-17(7-12)33-20-18(15)19(28-11-29-20)30-14-6-13-8-26-10-16(13)27-9-14;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/h6,8-9,11-12H,2-5,7,10H2,1H3,(H,28,29,30);3,5-6,8-9H,1-2,4,7H2,(H,24,25)(H,21,22,23)/t12-;9-/m00/s1
• InChIKey: VCYZDTYIPVTTRB-MATWGEPFSA-N
• XLogP: 7.23
• TPSA: 183.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.93
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (7S)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-N-(3,3,3-trifluoropropyl)-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-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-N-(3,3,3-trifluoropropyl)-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 161264338) is (7S)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-N-(3,3,3-trifluoropropyl)-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-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-N-(3,3,3-trifluoropropyl)-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-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-N-(3,3,3-trifluoropropyl)-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 CN(CCC(F)(F)F)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-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-N-(3,3,3-trifluoropropyl)-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 VCYZDTYIPVTTRB-MATWGEPFSA-N. The full InChI is InChI=1S/C22H21F3N6OS.C18H15N5O2S/c1-31(5-4-22(23,24)25)21(32)12-2-3-15-17(7-12)33-20-18(15)19(28-11-29-20)30-14-6-13-8-26-10-16(13)27-9-14;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/h6,8-9,11-12H,2-5,7,10H2,1H3,(H,28,29,30);3,5-6,8-9H,1-2,4,7H2,(H,24,25)(H,21,22,23)/t12-;9-/m00/s1.

What are the key properties of (7S)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-N-(3,3,3-trifluoropropyl)-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-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-N-(3,3,3-trifluoropropyl)-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 839.93 g/mol, XLogP of 7.23, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-methyl-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-N-(3,3,3-trifluoropropyl)-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 161264338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).