N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C23H33N9O3 — CID 166946871

About N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide

N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 166946871) has the molecular formula C23H33N9O3 and a molecular weight of 483.58 g/mol. Its IUPAC name is N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 166946871
• Molecular Formula: C23H33N9O3
• Molecular Weight: 483.58 g/mol
• Exact Mass: 483.27
• IUPAC Name: N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)NCC(=O)NCCCCN
• InChI: InChI=1S/C23H33N9O3/c1-16-6-11-31(20(34)5-9-25)14-18(16)30(2)21-17-7-12-32(22(17)29-15-28-21)23(35)27-13-19(33)26-10-4-3-8-24/h7,12,15-16,18H,3-6,8,10-11,13-14,24H2,1-2H3,(H,26,33)(H,27,35)/t16-,18+/m1/s1
• InChIKey: MAXFTAOUYCZINI-AEFFLSMTSA-N
• XLogP: 0.43
• TPSA: 162.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.58
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 166946871) is N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide is C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2c1ccn2C(=O)NCC(=O)NCCCCN.

What is the InChIKey of N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is MAXFTAOUYCZINI-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H33N9O3/c1-16-6-11-31(20(34)5-9-25)14-18(16)30(2)21-17-7-12-32(22(17)29-15-28-21)23(35)27-13-19(33)26-10-4-3-8-24/h7,12,15-16,18H,3-6,8,10-11,13-14,24H2,1-2H3,(H,26,33)(H,27,35)/t16-,18+/m1/s1.

What are the key properties of N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 483.58 g/mol, XLogP of 0.43, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-aminobutylamino)-2-oxoethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 166946871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).