3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide

C28H37N9O2 — CID 89091869

About 3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide

3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide (PubChem CID 89091869) has the molecular formula C28H37N9O2 and a molecular weight of 531.67 g/mol. Its IUPAC name is 3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
• PubChem CID: 89091869
• Molecular Formula: C28H37N9O2
• Molecular Weight: 531.67 g/mol
• Exact Mass: 531.31
• IUPAC Name: 3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide
• SMILES: C=CNc1cnc(N2CCN(CC)CC2)nc1/C(N)=N/c1cc(C(=O)Nc2cc(C(C)(C)C)on2)ccc1C
• InChI: InChI=1S/C28H37N9O2/c1-7-30-21-17-31-27(37-13-11-36(8-2)12-14-37)34-24(21)25(29)32-20-15-19(10-9-18(20)3)26(38)33-23-16-22(39-35-23)28(4,5)6/h7,9-10,15-17,30H,1,8,11-14H2,2-6H3,(H2,29,32)(H,33,35,38)
• InChIKey: XOLLDOFGIIPFRX-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 137.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.67
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide?

The IUPAC name of 3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide (CID 89091869) is 3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide.

What is the SMILES notation for 3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide?

The canonical SMILES for 3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide is C=CNc1cnc(N2CCN(CC)CC2)nc1/C(N)=N/c1cc(C(=O)Nc2cc(C(C)(C)C)on2)ccc1C.

What is the InChIKey of 3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide?

The InChIKey is XOLLDOFGIIPFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O2/c1-7-30-21-17-31-27(37-13-11-36(8-2)12-14-37)34-24(21)25(29)32-20-15-19(10-9-18(20)3)26(38)33-23-16-22(39-35-23)28(4,5)6/h7,9-10,15-17,30H,1,8,11-14H2,2-6H3,(H2,29,32)(H,33,35,38).

What are the key properties of 3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide?

3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide has a molecular weight of 531.67 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[amino-[5-(ethenylamino)-2-(4-ethylpiperazin-1-yl)pyrimidin-4-yl]methylidene]amino]-N-(5-tert-butyl-1,2-oxazol-3-yl)-4-methylbenzamide is sourced from PubChem (CID 89091869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).