1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine

C43H54N8O3 — CID 157052935

About 1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine

1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine (PubChem CID 157052935) has the molecular formula C43H54N8O3 and a molecular weight of 730.96 g/mol. Its IUPAC name is 1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine.

Molecular Properties

• Compound Name: 1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine
• PubChem CID: 157052935
• Molecular Formula: C43H54N8O3
• Molecular Weight: 730.96 g/mol
• Exact Mass: 730.43
• IUPAC Name: 1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine
• SMILES: NC1CN(C(=O)C#CC2CCCCC2)C1.NCc1ccnc2[nH]ccc12.O=C(CCc1ccnc2[nH]ccc12)CC1CN(C(=O)C#CC2CCCCC2)C1
• InChI: InChI=1S/C23H27N3O2.C12H18N2O.C8H9N3/c27-20(8-7-19-10-12-24-23-21(19)11-13-25-23)14-18-15-26(16-18)22(28)9-6-17-4-2-1-3-5-17;13-11-8-14(9-11)12(15)7-6-10-4-2-1-3-5-10;9-5-6-1-3-10-8-7(6)2-4-11-8/h10-13,17-18H,1-5,7-8,14-16H2,(H,24,25);10-11H,1-5,8-9,13H2;1-4H,5,9H2,(H,10,11)
• InChIKey: AAKNMHRLDYVEAJ-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 167.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.96
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?

The IUPAC name of 1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine (CID 157052935) is 1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine.

What is the SMILES notation for 1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?

The canonical SMILES for 1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine is NC1CN(C(=O)C#CC2CCCCC2)C1.NCc1ccnc2[nH]ccc12.O=C(CCc1ccnc2[nH]ccc12)CC1CN(C(=O)C#CC2CCCCC2)C1.

What is the InChIKey of 1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?

The InChIKey is AAKNMHRLDYVEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.C12H18N2O.C8H9N3/c27-20(8-7-19-10-12-24-23-21(19)11-13-25-23)14-18-15-26(16-18)22(28)9-6-17-4-2-1-3-5-17;13-11-8-14(9-11)12(15)7-6-10-4-2-1-3-5-10;9-5-6-1-3-10-8-7(6)2-4-11-8/h10-13,17-18H,1-5,7-8,14-16H2,(H,24,25);10-11H,1-5,8-9,13H2;1-4H,5,9H2,(H,10,11).

What are the key properties of 1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine?

1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine has a molecular weight of 730.96 g/mol, XLogP of 5.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-aminoazetidin-1-yl)-3-cyclohexylprop-2-yn-1-one;1-[1-(3-cyclohexylprop-2-ynoyl)azetidin-3-yl]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)butan-2-one;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine is sourced from PubChem (CID 157052935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).