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

C23H23F3N6O2S — CID 157331575

About (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-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]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 157331575) has the molecular formula C23H23F3N6O2S and a molecular weight of 504.54 g/mol. Its IUPAC name is (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 157331575
• Molecular Formula: C23H23F3N6O2S
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.16
• IUPAC Name: (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: COc1nc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N(C)CCC(F)(F)F)C4)C=NC2
• InChI: InChI=1S/C23H23F3N6O2S/c1-32(6-5-23(24,25)26)22(33)12-3-4-14-17(8-12)35-21-18(14)19(28-11-29-21)30-15-7-13-9-27-10-16(13)31-20(15)34-2/h7,9,11-12H,3-6,8,10H2,1-2H3,(H,28,29,30)/t12-/m0/s1
• InChIKey: RKBAZQURLGYTEY-LBPRGKRZSA-N
• XLogP: 4.29
• TPSA: 92.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide (CID 157331575) is (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is COc1nc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N(C)CCC(F)(F)F)C4)C=NC2.

What is the InChIKey of (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is RKBAZQURLGYTEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H23F3N6O2S/c1-32(6-5-23(24,25)26)22(33)12-3-4-14-17(8-12)35-21-18(14)19(28-11-29-21)30-15-7-13-9-27-10-16(13)31-20(15)34-2/h7,9,11-12H,3-6,8,10H2,1-2H3,(H,28,29,30)/t12-/m0/s1.

What are the key properties of (7S)-4-[(2-methoxy-7H-pyrrolo[3,4-b]pyridin-3-yl)amino]-N-methyl-N-(3,3,3-trifluoropropyl)-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]-N-methyl-N-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 504.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3,3,3-trifluoropropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 157331575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).