1-[7-[1-(aminomethyl)cyclohexyl]-2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]ethanone

C29H40N8O2 — CID 123827312

About 1-[7-[1-(aminomethyl)cyclohexyl]-2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]ethanone

1-[7-[1-(aminomethyl)cyclohexyl]-2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]ethanone (PubChem CID 123827312) has the molecular formula C29H40N8O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is 1-[7-[1-(aminomethyl)cyclohexyl]-2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[7-[1-(aminomethyl)cyclohexyl]-2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]ethanone
• PubChem CID: 123827312
• Molecular Formula: C29H40N8O2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.33
• IUPAC Name: 1-[7-[1-(aminomethyl)cyclohexyl]-2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1cc2cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cn3)nc2n1C1(CN)CCCCC1
• InChI: InChI=1S/C29H40N8O2/c1-21(38)25-17-22-18-32-28(34-27(22)37(25)29(20-30)9-3-2-4-10-29)33-26-6-5-24(19-31-26)35-11-7-23(8-12-35)36-13-15-39-16-14-36/h5-6,17-19,23H,2-4,7-16,20,30H2,1H3,(H,31,32,33,34)
• InChIKey: NUUCFDUFRDWHNG-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[7-[1-(aminomethyl)cyclohexyl]-2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[7-[1-(aminomethyl)cyclohexyl]-2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]ethanone (CID 123827312) is 1-[7-[1-(aminomethyl)cyclohexyl]-2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[7-[1-(aminomethyl)cyclohexyl]-2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[7-[1-(aminomethyl)cyclohexyl]-2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]ethanone is CC(=O)c1cc2cnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cn3)nc2n1C1(CN)CCCCC1.

What is the InChIKey of 1-[7-[1-(aminomethyl)cyclohexyl]-2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]ethanone?

The InChIKey is NUUCFDUFRDWHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N8O2/c1-21(38)25-17-22-18-32-28(34-27(22)37(25)29(20-30)9-3-2-4-10-29)33-26-6-5-24(19-31-26)35-11-7-23(8-12-35)36-13-15-39-16-14-36/h5-6,17-19,23H,2-4,7-16,20,30H2,1H3,(H,31,32,33,34).

What are the key properties of 1-[7-[1-(aminomethyl)cyclohexyl]-2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]ethanone?

1-[7-[1-(aminomethyl)cyclohexyl]-2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]ethanone has a molecular weight of 532.69 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[1-(aminomethyl)cyclohexyl]-2-[[5-(4-morpholin-4-ylpiperidin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 123827312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).