3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid

C24H25N7O4 — CID 166946761

About 3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid

3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid (PubChem CID 166946761) has the molecular formula C24H25N7O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid
• PubChem CID: 166946761
• Molecular Formula: C24H25N7O4
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.20
• IUPAC Name: 3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid
• SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C24H25N7O4/c1-15-7-10-30(20(32)6-9-25)13-19(15)29(2)21-18-8-11-31(22(18)27-14-26-21)24(35)28-17-5-3-4-16(12-17)23(33)34/h3-5,8,11-12,14-15,19H,6-7,10,13H2,1-2H3,(H,28,35)(H,33,34)/t15-,19+/m1/s1
• InChIKey: QVHPTDYTHXJEDW-BEFAXECRSA-N
• XLogP: 2.80
• TPSA: 144.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid?

The IUPAC name of 3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid (CID 166946761) is 3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid.

What is the SMILES notation for 3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid?

The canonical SMILES for 3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)Nc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid?

The InChIKey is QVHPTDYTHXJEDW-BEFAXECRSA-N. The full InChI is InChI=1S/C24H25N7O4/c1-15-7-10-30(20(32)6-9-25)13-19(15)29(2)21-18-8-11-31(22(18)27-14-26-21)24(35)28-17-5-3-4-16(12-17)23(33)34/h3-5,8,11-12,14-15,19H,6-7,10,13H2,1-2H3,(H,28,35)(H,33,34)/t15-,19+/m1/s1.

What are the key properties of 3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid?

3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid has a molecular weight of 475.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]amino]benzoic acid is sourced from PubChem (CID 166946761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).