[3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone

C29H35N7O2 — CID 151588716

About [3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone

[3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone (PubChem CID 151588716) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is [3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone.

Molecular Properties

• Compound Name: [3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone
• PubChem CID: 151588716
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: [3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone
• SMILES: Cc1cc(-c2cnc3[nH]cc(-c4nc(C(=O)N5CC(N(C)C)C5)co4)c3c2)cc(C)c1N1CCN(C)CC1
• InChI: InChI=1S/C29H35N7O2/c1-18-10-20(11-19(2)26(18)35-8-6-34(5)7-9-35)21-12-23-24(14-31-27(23)30-13-21)28-32-25(17-38-28)29(37)36-15-22(16-36)33(3)4/h10-14,17,22H,6-9,15-16H2,1-5H3,(H,30,31)
• InChIKey: QIAVSOWCSLPDCA-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 84.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone?

The IUPAC name of [3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone (CID 151588716) is [3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone.

What is the SMILES notation for [3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone?

The canonical SMILES for [3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone is Cc1cc(-c2cnc3[nH]cc(-c4nc(C(=O)N5CC(N(C)C)C5)co4)c3c2)cc(C)c1N1CCN(C)CC1.

What is the InChIKey of [3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone?

The InChIKey is QIAVSOWCSLPDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-18-10-20(11-19(2)26(18)35-8-6-34(5)7-9-35)21-12-23-24(14-31-27(23)30-13-21)28-32-25(17-38-28)29(37)36-15-22(16-36)33(3)4/h10-14,17,22H,6-9,15-16H2,1-5H3,(H,30,31).

What are the key properties of [3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone?

[3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone has a molecular weight of 513.65 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(dimethylamino)azetidin-1-yl]-[2-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-1,3-oxazol-4-yl]methanone is sourced from PubChem (CID 151588716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).