1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one

C17H22N4O2 — CID 175800471

About 1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one

1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 175800471) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 175800471
• Molecular Formula: C17H22N4O2
• Molecular Weight: 314.39 g/mol
• Exact Mass: 314.17
• IUPAC Name: 1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(CNc2ccnc3[nH]ccc23)C1CO
• InChI: InChI=1S/C17H22N4O2/c1-2-16(23)21-9-3-4-12(15(21)11-22)10-20-14-6-8-19-17-13(14)5-7-18-17/h2,5-8,12,15,22H,1,3-4,9-11H2,(H2,18,19,20)
• InChIKey: MQSDCSHPKRWZFY-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 81.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.39
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one (CID 175800471) is 1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(CNc2ccnc3[nH]ccc23)C1CO.

What is the InChIKey of 1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is MQSDCSHPKRWZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-16(23)21-9-3-4-12(15(21)11-22)10-20-14-6-8-19-17-13(14)5-7-18-17/h2,5-8,12,15,22H,1,3-4,9-11H2,(H2,18,19,20).

What are the key properties of 1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one?

1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 314.39 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(hydroxymethyl)-3-[(1H-pyrrolo[2,3-b]pyridin-4-ylamino)methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 175800471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).