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

C29H38N8O3 — CID 90053499

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

(E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(2-methoxyethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 90053499) has the molecular formula C29H38N8O3 and a molecular weight of 546.68 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(2-methoxyethylamino)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-(4-cyanoanilino)-4-(2-methoxyethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• PubChem CID: 90053499
• Molecular Formula: C29H38N8O3
• Molecular Weight: 546.68 g/mol
• Exact Mass: 546.31
• IUPAC Name: (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(2-methoxyethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• SMILES: COCCNc1nc(Nc2ccc(C#N)cc2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C29H38N8O3/c1-22(37(4)26(38)11-9-18-36(2)3)28(39)32-16-8-6-7-10-24-21-33-29(35-27(24)31-17-19-40-5)34-25-14-12-23(20-30)13-15-25/h9,11-15,21-22H,6,8,16-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/b11-9+/t22-/m0/s1
• InChIKey: CZZZTFLCICPPGI-CRWWQRIJSA-N
• XLogP: 2.36
• TPSA: 135.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.68
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(4-cyanoanilino)-4-(2-methoxyethylamino)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-(4-cyanoanilino)-4-(2-methoxyethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 90053499) is (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(2-methoxyethylamino)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-(4-cyanoanilino)-4-(2-methoxyethylamino)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-(4-cyanoanilino)-4-(2-methoxyethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is COCCNc1nc(Nc2ccc(C#N)cc2)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-(4-cyanoanilino)-4-(2-methoxyethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

The InChIKey is CZZZTFLCICPPGI-CRWWQRIJSA-N. The full InChI is InChI=1S/C29H38N8O3/c1-22(37(4)26(38)11-9-18-36(2)3)28(39)32-16-8-6-7-10-24-21-33-29(35-27(24)31-17-19-40-5)34-25-14-12-23(20-30)13-15-25/h9,11-15,21-22H,6,8,16-19H2,1-5H3,(H,32,39)(H2,31,33,34,35)/b11-9+/t22-/m0/s1.

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

(E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(2-methoxyethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 546.68 g/mol, XLogP of 2.36, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(2-methoxyethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 90053499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).