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

C23H34N8O4 — CID 166946605

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 166946605) has the molecular formula C23H34N8O4 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 166946605
• Molecular Formula: C23H34N8O4
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.27
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-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)NCCOCCOCCN
• InChI: InChI=1S/C23H34N8O4/c1-17-4-9-30(20(32)3-6-24)15-19(17)29(2)21-18-5-10-31(22(18)28-16-27-21)23(33)26-8-12-35-14-13-34-11-7-25/h5,10,16-17,19H,3-4,7-9,11-15,25H2,1-2H3,(H,26,33)/t17-,19+/m1/s1
• InChIKey: NRHFGYBNTBQWPZ-MJGOQNOKSA-N
• XLogP: 0.57
• TPSA: 151.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 166946605) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-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-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-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)NCCOCCOCCN.

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

The InChIKey is NRHFGYBNTBQWPZ-MJGOQNOKSA-N. The full InChI is InChI=1S/C23H34N8O4/c1-17-4-9-30(20(32)3-6-24)15-19(17)29(2)21-18-5-10-31(22(18)28-16-27-21)23(33)26-8-12-35-14-13-34-11-7-25/h5,10,16-17,19H,3-4,7-9,11-15,25H2,1-2H3,(H,26,33)/t17-,19+/m1/s1.

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

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 0.57, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 166946605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).