4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol

C22H30N6O2 — CID 142286757

About 4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol

4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol (PubChem CID 142286757) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol.

Molecular Properties

• Compound Name: 4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol
• PubChem CID: 142286757
• Molecular Formula: C22H30N6O2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.24
• IUPAC Name: 4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol
• SMILES: CCO.Cc1ccc(CNC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1
• InChI: InChI=1S/C20H24N6O.C2H6O/c1-14-2-4-15(5-3-14)12-23-19(27)20(21)7-10-26(11-8-20)18-16-6-9-22-17(16)24-13-25-18;1-2-3/h2-6,9,13H,7-8,10-12,21H2,1H3,(H,23,27)(H,22,24,25);3H,2H2,1H3
• InChIKey: QXRDHSVFFGOCIC-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 120.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol?

The IUPAC name of 4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol (CID 142286757) is 4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol.

What is the SMILES notation for 4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol?

The canonical SMILES for 4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol is CCO.Cc1ccc(CNC(=O)C2(N)CCN(c3ncnc4[nH]ccc34)CC2)cc1.

What is the InChIKey of 4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol?

The InChIKey is QXRDHSVFFGOCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O.C2H6O/c1-14-2-4-15(5-3-14)12-23-19(27)20(21)7-10-26(11-8-20)18-16-6-9-22-17(16)24-13-25-18;1-2-3/h2-6,9,13H,7-8,10-12,21H2,1H3,(H,23,27)(H,22,24,25);3H,2H2,1H3.

What are the key properties of 4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol?

4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol has a molecular weight of 410.52 g/mol, XLogP of 1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(4-methylphenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethanol is sourced from PubChem (CID 142286757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).