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

C40H34N12O3S2 — CID 159675857

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

1-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (PubChem CID 159675857) has the molecular formula C40H34N12O3S2 and a molecular weight of 794.93 g/mol. Its IUPAC name is 1-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• PubChem CID: 159675857
• Molecular Formula: C40H34N12O3S2
• Molecular Weight: 794.93 g/mol
• Exact Mass: 794.23
• IUPAC Name: 1-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
• SMILES: N#CC1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6c(cn5)CN=C6)c34)C2)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cn4)CN=C5)c23)C1
• InChI: InChI=1S/C22H19N7OS.C18H15N5O2S/c23-5-12-9-29(10-12)22(30)13-1-2-16-17(3-13)31-21-19(16)20(26-11-27-21)28-18-4-14-6-24-7-15(14)8-25-18;24-18(25)9-1-2-12-13(3-9)26-17-15(12)16(21-8-22-17)23-14-4-10-5-19-6-11(10)7-20-14/h4,6,8,11-13H,1-3,7,9-10H2,(H,25,26,27,28);4-5,7-9H,1-3,6H2,(H,24,25)(H,20,21,22,23)/t13-;9-/m00/s1
• InChIKey: MUOYAHSPWONHQW-YSLLJANASA-N
• XLogP: 5.80
• TPSA: 207.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.93
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of 1-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid (CID 159675857) is 1-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid.

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

The canonical SMILES for 1-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is N#CC1CN(C(=O)[C@H]2CCc3c(sc4ncnc(Nc5cc6c(cn5)CN=C6)c34)C2)C1.O=C(O)[C@H]1CCc2c(sc3ncnc(Nc4cc5c(cn4)CN=C5)c23)C1.

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

The InChIKey is MUOYAHSPWONHQW-YSLLJANASA-N. The full InChI is InChI=1S/C22H19N7OS.C18H15N5O2S/c23-5-12-9-29(10-12)22(30)13-1-2-16-17(3-13)31-21-19(16)20(26-11-27-21)28-18-4-14-6-24-7-15(14)8-25-18;24-18(25)9-1-2-12-13(3-9)26-17-15(12)16(21-8-22-17)23-14-4-10-5-19-6-11(10)7-20-14/h4,6,8,11-13H,1-3,7,9-10H2,(H,25,26,27,28);4-5,7-9H,1-3,6H2,(H,24,25)(H,20,21,22,23)/t13-;9-/m00/s1.

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

1-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid has a molecular weight of 794.93 g/mol, XLogP of 5.80, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile;(7S)-4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 159675857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).