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

C29H51ClN6O2 — CID 178015306

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

4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol (PubChem CID 178015306) has the molecular formula C29H51ClN6O2 and a molecular weight of 551.22 g/mol. Its IUPAC name is 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol.

Molecular Properties

• Compound Name: 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol
• PubChem CID: 178015306
• Molecular Formula: C29H51ClN6O2
• Molecular Weight: 551.22 g/mol
• Exact Mass: 550.38
• IUPAC Name: 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol
• SMILES: CC.CC.CC.CC.CCO.NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C19H21ClN6O.C2H6O.4C2H6/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17;1-2-3;4*1-2/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25);3H,2H2,1H3;4*1-2H3
• InChIKey: CKAXGKQXFCOCPR-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 120.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.22
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol (CID 178015306) is 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol.

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

The canonical SMILES for 4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol is CC.CC.CC.CC.CCO.NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

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

The InChIKey is CKAXGKQXFCOCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O.C2H6O.4C2H6/c20-14-3-1-13(2-4-14)11-23-18(27)19(21)6-9-26(10-7-19)17-15-5-8-22-16(15)24-12-25-17;1-2-3;4*1-2/h1-5,8,12H,6-7,9-11,21H2,(H,23,27)(H,22,24,25);3H,2H2,1H3;4*1-2H3.

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

4-amino-N-[(4-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol has a molecular weight of 551.22 g/mol, XLogP of 6.33, 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-chlorophenyl)methyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;ethane;ethanol is sourced from PubChem (CID 178015306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).