1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid

C48H52N10O7S2 — CID 162118460

About 1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid

1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid (PubChem CID 162118460) has the molecular formula C48H52N10O7S2 and a molecular weight of 945.14 g/mol. Its IUPAC name is 1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid
• PubChem CID: 162118460
• Molecular Formula: C48H52N10O7S2
• Molecular Weight: 945.14 g/mol
• Exact Mass: 944.35
• IUPAC Name: 1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid
• SMILES: C[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1.C[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1C(=O)c1ccsc1-c1ncccn1.O=C(O)c1ccsc1-c1ncccn1
• InChI: InChI=1S/C24H25N5O3S.C15H21N3O2.C9H6N2O2S/c1-14-5-6-15(28-20-18-17(7-11-27-20)24(2,3)32-23(18)31)13-29(14)22(30)16-8-12-33-19(16)21-25-9-4-10-26-21;1-9-4-5-10(8-17-9)18-13-12-11(6-7-16-13)15(2,3)20-14(12)19;12-9(13)6-2-5-14-7(6)8-10-3-1-4-11-8/h4,7-12,14-15H,5-6,13H2,1-3H3,(H,27,28);6-7,9-10,17H,4-5,8H2,1-3H3,(H,16,18);1-5H,(H,12,13)/t14-,15-;9-,10-;/m11./s1
• InChIKey: ZHBWULNPDAPWFV-TXLKKCPISA-N
• XLogP: 8.05
• TPSA: 223.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.14
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid?

The IUPAC name of 1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid (CID 162118460) is 1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid.

What is the SMILES notation for 1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid?

The canonical SMILES for 1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid is C[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1.C[C@@H]1CC[C@@H](Nc2nccc3c2C(=O)OC3(C)C)CN1C(=O)c1ccsc1-c1ncccn1.O=C(O)c1ccsc1-c1ncccn1.

What is the InChIKey of 1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid?

The InChIKey is ZHBWULNPDAPWFV-TXLKKCPISA-N. The full InChI is InChI=1S/C24H25N5O3S.C15H21N3O2.C9H6N2O2S/c1-14-5-6-15(28-20-18-17(7-11-27-20)24(2,3)32-23(18)31)13-29(14)22(30)16-8-12-33-19(16)21-25-9-4-10-26-21;1-9-4-5-10(8-17-9)18-13-12-11(6-7-16-13)15(2,3)20-14(12)19;12-9(13)6-2-5-14-7(6)8-10-3-1-4-11-8/h4,7-12,14-15H,5-6,13H2,1-3H3,(H,27,28);6-7,9-10,17H,4-5,8H2,1-3H3,(H,16,18);1-5H,(H,12,13)/t14-,15-;9-,10-;/m11./s1.

What are the key properties of 1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid?

1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid has a molecular weight of 945.14 g/mol, XLogP of 8.05, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethyl-4-[[(3R,6R)-6-methylpiperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;1,1-dimethyl-4-[[(3R,6R)-6-methyl-1-(2-pyrimidin-2-ylthiophene-3-carbonyl)piperidin-3-yl]amino]furo[3,4-c]pyridin-3-one;2-pyrimidin-2-ylthiophene-3-carboxylic acid is sourced from PubChem (CID 162118460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).