4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile

C26H33N9O2 — CID 146281743

About 4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile

4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile (PubChem CID 146281743) has the molecular formula C26H33N9O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile
• PubChem CID: 146281743
• Molecular Formula: C26H33N9O2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.28
• IUPAC Name: 4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile
• SMILES: C=CC(=O)CNc1cc(N2CCN(CC)CC2)ccc1Nc1ncc(C#N)c(NC2CN(C(C)=O)C2)n1
• InChI: InChI=1S/C26H33N9O2/c1-4-22(37)15-28-24-12-21(34-10-8-33(5-2)9-11-34)6-7-23(24)31-26-29-14-19(13-27)25(32-26)30-20-16-35(17-20)18(3)36/h4,6-7,12,14,20,28H,1,5,8-11,15-17H2,2-3H3,(H2,29,30,31,32)
• InChIKey: DVWPOCJTBQXGKZ-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 129.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile?

The IUPAC name of 4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile (CID 146281743) is 4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile?

The canonical SMILES for 4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile is C=CC(=O)CNc1cc(N2CCN(CC)CC2)ccc1Nc1ncc(C#N)c(NC2CN(C(C)=O)C2)n1.

What is the InChIKey of 4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile?

The InChIKey is DVWPOCJTBQXGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O2/c1-4-22(37)15-28-24-12-21(34-10-8-33(5-2)9-11-34)6-7-23(24)31-26-29-14-19(13-27)25(32-26)30-20-16-35(17-20)18(3)36/h4,6-7,12,14,20,28H,1,5,8-11,15-17H2,2-3H3,(H2,29,30,31,32).

What are the key properties of 4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile?

4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile has a molecular weight of 503.61 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-acetylazetidin-3-yl)amino]-2-[4-(4-ethylpiperazin-1-yl)-2-(2-oxobut-3-enylamino)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 146281743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).