(E)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

C30H41FN8O2 — CID 90052472

About (E)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

(E)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (PubChem CID 90052472) has the molecular formula C30H41FN8O2 and a molecular weight of 564.71 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 90052472
• Molecular Formula: C30H41FN8O2
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.33
• IUPAC Name: (E)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
• SMILES: CCCNc1nc(Nc2ccnc(F)c2)ncc1C#C[C@@H]1CCC[C@H](NC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)C1
• InChI: InChI=1S/C30H41FN8O2/c1-6-15-33-28-23(20-34-30(37-28)36-25-14-16-32-26(31)19-25)13-12-22-9-7-10-24(18-22)35-29(41)21(2)39(5)27(40)11-8-17-38(3)4/h8,11,14,16,19-22,24H,6-7,9-10,15,17-18H2,1-5H3,(H,35,41)(H2,32,33,34,36,37)/b11-8+/t21-,22-,24-/m0/s1
• InChIKey: AXAFOPWHGSRJAP-QCGMOQBJSA-N
• XLogP: 3.57
• TPSA: 115.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (CID 90052472) is (E)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is CCCNc1nc(Nc2ccnc(F)c2)ncc1C#C[C@@H]1CCC[C@H](NC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)C1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The InChIKey is AXAFOPWHGSRJAP-QCGMOQBJSA-N. The full InChI is InChI=1S/C30H41FN8O2/c1-6-15-33-28-23(20-34-30(37-28)36-25-14-16-32-26(31)19-25)13-12-22-9-7-10-24(18-22)35-29(41)21(2)39(5)27(40)11-8-17-38(3)4/h8,11,14,16,19-22,24H,6-7,9-10,15,17-18H2,1-5H3,(H,35,41)(H2,32,33,34,36,37)/b11-8+/t21-,22-,24-/m0/s1.

What are the key properties of (E)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

(E)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide has a molecular weight of 564.71 g/mol, XLogP of 3.57, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[(2S)-1-[[(1S,3R)-3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclohexyl]amino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 90052472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).