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

C26H35N7O4 — CID 176779925

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

2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl 2-cyclobutylacetate (PubChem CID 176779925) has the molecular formula C26H35N7O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is 2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl 2-cyclobutylacetate.

Molecular Properties

• Compound Name: 2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl 2-cyclobutylacetate
• PubChem CID: 176779925
• Molecular Formula: C26H35N7O4
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.28
• IUPAC Name: 2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl 2-cyclobutylacetate
• SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)N(C)CCOC(=O)CC1CCC1
• InChI: InChI=1S/C26H35N7O4/c1-18-8-11-32(22(34)7-10-27)16-21(18)31(3)24-20-9-12-33(25(20)29-17-28-24)26(36)30(2)13-14-37-23(35)15-19-5-4-6-19/h9,12,17-19,21H,4-8,11,13-16H2,1-3H3/t18-,21+/m1/s1
• InChIKey: AWVNDYVXUSUEPV-NQIIRXRSSA-N
• XLogP: 2.65
• TPSA: 124.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl 2-cyclobutylacetate (CID 176779925) is 2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl 2-cyclobutylacetate.

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

The canonical SMILES for 2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl 2-cyclobutylacetate is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)N(C)CCOC(=O)CC1CCC1.

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

The InChIKey is AWVNDYVXUSUEPV-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H35N7O4/c1-18-8-11-32(22(34)7-10-27)16-21(18)31(3)24-20-9-12-33(25(20)29-17-28-24)26(36)30(2)13-14-37-23(35)15-19-5-4-6-19/h9,12,17-19,21H,4-8,11,13-16H2,1-3H3/t18-,21+/m1/s1.

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

2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl 2-cyclobutylacetate has a molecular weight of 509.61 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carbonyl]-methylamino]ethyl 2-cyclobutylacetate is sourced from PubChem (CID 176779925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).