(E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide

C30H40N8O2 — CID 90052986

About (E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide

(E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 90052986) has the molecular formula C30H40N8O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• PubChem CID: 90052986
• Molecular Formula: C30H40N8O2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.33
• IUPAC Name: (E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• SMILES: CCCN(C)c1nc(Nc2cccc(C#N)c2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C30H40N8O2/c1-7-18-37(5)28-25(22-33-30(35-28)34-26-15-11-13-24(20-26)21-31)14-9-8-10-17-32-29(40)23(2)38(6)27(39)16-12-19-36(3)4/h11-13,15-16,20,22-23H,7-8,10,17-19H2,1-6H3,(H,32,40)(H,33,34,35)/b16-12+/t23-/m0/s1
• InChIKey: WGTIYSSLLRCQRB-DTPJYZGHSA-N
• XLogP: 3.15
• TPSA: 117.49 Ų
• H-Bond Donors: 2
• 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	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

The IUPAC name of (E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 90052986) is (E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

The canonical SMILES for (E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is CCCN(C)c1nc(Nc2cccc(C#N)c2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

The InChIKey is WGTIYSSLLRCQRB-DTPJYZGHSA-N. The full InChI is InChI=1S/C30H40N8O2/c1-7-18-37(5)28-25(22-33-30(35-28)34-26-15-11-13-24(20-26)21-31)14-9-8-10-17-32-29(40)23(2)38(6)27(39)16-12-19-36(3)4/h11-13,15-16,20,22-23H,7-8,10,17-19H2,1-6H3,(H,32,40)(H,33,34,35)/b16-12+/t23-/m0/s1.

What are the key properties of (E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

(E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 544.70 g/mol, XLogP of 3.15, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 90052986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).