4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide

C30H35N9O2 — CID 146281679

About 4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide

4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide (PubChem CID 146281679) has the molecular formula C30H35N9O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide
• PubChem CID: 146281679
• Molecular Formula: C30H35N9O2
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.29
• IUPAC Name: 4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc(C#N)c(Nc2ccc(C(=O)NC(C)C)cc2)n1
• InChI: InChI=1S/C30H35N9O2/c1-5-27(40)35-26-17-24(39-15-13-38(6-2)14-16-39)11-12-25(26)36-30-32-19-22(18-31)28(37-30)34-23-9-7-21(8-10-23)29(41)33-20(3)4/h5,7-12,17,19-20H,1,6,13-16H2,2-4H3,(H,33,41)(H,35,40)(H2,32,34,36,37)
• InChIKey: YNQYQKYGFXEKHW-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 138.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide?

The IUPAC name of 4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide (CID 146281679) is 4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide.

What is the SMILES notation for 4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide?

The canonical SMILES for 4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ncc(C#N)c(Nc2ccc(C(=O)NC(C)C)cc2)n1.

What is the InChIKey of 4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide?

The InChIKey is YNQYQKYGFXEKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N9O2/c1-5-27(40)35-26-17-24(39-15-13-38(6-2)14-16-39)11-12-25(26)36-30-32-19-22(18-31)28(37-30)34-23-9-7-21(8-10-23)29(41)33-20(3)4/h5,7-12,17,19-20H,1,6,13-16H2,2-4H3,(H,33,41)(H,35,40)(H2,32,34,36,37).

What are the key properties of 4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide?

4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide has a molecular weight of 553.67 g/mol, XLogP of 4.24, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-cyano-2-[4-(4-ethylpiperazin-1-yl)-2-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 146281679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).