5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide

C30H40N8O2 — CID 90052771

About 5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide

5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide (PubChem CID 90052771) has the molecular formula C30H40N8O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide.

Molecular Properties

• Compound Name: 5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide
• PubChem CID: 90052771
• Molecular Formula: C30H40N8O2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.33
• IUPAC Name: 5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide
• SMILES: CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCC(=O)NC(C)(C)CN(C)C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C30H40N8O2/c1-7-18-32-28-24(21-33-29(35-28)34-25-16-14-23(20-31)15-17-25)11-8-9-12-26(39)36-30(2,3)22-38(6)27(40)13-10-19-37(4)5/h10,13-17,21H,7,9,12,18-19,22H2,1-6H3,(H,36,39)(H2,32,33,34,35)/b13-10+
• InChIKey: UGGYWJBSXRHMIC-JLHYYAGUSA-N
• XLogP: 3.52
• TPSA: 126.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide?

The IUPAC name of 5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide (CID 90052771) is 5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide.

What is the SMILES notation for 5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide?

The canonical SMILES for 5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide is CCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCC(=O)NC(C)(C)CN(C)C(=O)/C=C/CN(C)C.

What is the InChIKey of 5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide?

The InChIKey is UGGYWJBSXRHMIC-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H40N8O2/c1-7-18-32-28-24(21-33-29(35-28)34-25-16-14-23(20-31)15-17-25)11-8-9-12-26(39)36-30(2,3)22-38(6)27(40)13-10-19-37(4)5/h10,13-17,21H,7,9,12,18-19,22H2,1-6H3,(H,36,39)(H2,32,33,34,35)/b13-10+.

What are the key properties of 5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide?

5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide has a molecular weight of 544.70 g/mol, XLogP of 3.52, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide is sourced from PubChem (CID 90052771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).