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

C31H39FN8O2 — CID 90051953

About (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(4-fluoropiperidin-1-yl)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-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 90051953) has the molecular formula C31H39FN8O2 and a molecular weight of 574.71 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(4-fluoropiperidin-1-yl)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-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• PubChem CID: 90051953
• Molecular Formula: C31H39FN8O2
• Molecular Weight: 574.71 g/mol
• Exact Mass: 574.32
• IUPAC Name: (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• SMILES: C[C@@H](C(=O)NCCCC#Cc1cnc(Nc2ccc(C#N)cc2)nc1N1CCC(F)CC1)N(C)C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C31H39FN8O2/c1-23(39(4)28(41)10-8-18-38(2)3)30(42)34-17-7-5-6-9-25-22-35-31(36-27-13-11-24(21-33)12-14-27)37-29(25)40-19-15-26(32)16-20-40/h8,10-14,22-23,26H,5,7,15-20H2,1-4H3,(H,34,42)(H,35,36,37)/b10-8+/t23-/m0/s1
• InChIKey: JORCKXJJXMWRBQ-LBQODKDLSA-N
• XLogP: 3.24
• TPSA: 117.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.71
LogP ≤ 5	3.24
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-(4-cyanoanilino)-4-(4-fluoropiperidin-1-yl)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-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 90051953) is (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(4-fluoropiperidin-1-yl)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-(4-fluoropiperidin-1-yl)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-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is C[C@@H](C(=O)NCCCC#Cc1cnc(Nc2ccc(C#N)cc2)nc1N1CCC(F)CC1)N(C)C(=O)/C=C/CN(C)C.

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

The InChIKey is JORCKXJJXMWRBQ-LBQODKDLSA-N. The full InChI is InChI=1S/C31H39FN8O2/c1-23(39(4)28(41)10-8-18-38(2)3)30(42)34-17-7-5-6-9-25-22-35-31(36-27-13-11-24(21-33)12-14-27)37-29(25)40-19-15-26(32)16-20-40/h8,10-14,22-23,26H,5,7,15-20H2,1-4H3,(H,34,42)(H,35,36,37)/b10-8+/t23-/m0/s1.

What are the key properties of (E)-N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(4-fluoropiperidin-1-yl)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-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 574.71 g/mol, XLogP of 3.24, 11 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-(4-cyanoanilino)-4-(4-fluoropiperidin-1-yl)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 90051953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).