4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

C31H43FN8O3 — CID 123466860

About 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (PubChem CID 123466860) has the molecular formula C31H43FN8O3 and a molecular weight of 594.74 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 123466860
• Molecular Formula: C31H43FN8O3
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.34
• IUPAC Name: 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
• SMILES: C[C@@H](C(=O)NCCCC#Cc1cnc(Nc2cccc(F)c2)nc1NCCN1CCOCC1)N(C)C(=O)C=CCN(C)C
• InChI: InChI=1S/C31H43FN8O3/c1-24(39(4)28(41)13-9-16-38(2)3)30(42)34-14-7-5-6-10-25-23-35-31(36-27-12-8-11-26(32)22-27)37-29(25)33-15-17-40-18-20-43-21-19-40/h8-9,11-13,22-24H,5,7,14-21H2,1-4H3,(H,34,42)(H2,33,35,36,37)/t24-/m0/s1
• InChIKey: RCEDWGXJJBTUQB-DEOSSOPVSA-N
• XLogP: 2.32
• TPSA: 114.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	2.32
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 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The IUPAC name of 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (CID 123466860) is 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide.

What is the SMILES notation for 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The canonical SMILES for 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is C[C@@H](C(=O)NCCCC#Cc1cnc(Nc2cccc(F)c2)nc1NCCN1CCOCC1)N(C)C(=O)C=CCN(C)C.

What is the InChIKey of 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The InChIKey is RCEDWGXJJBTUQB-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H43FN8O3/c1-24(39(4)28(41)13-9-16-38(2)3)30(42)34-14-7-5-6-10-25-23-35-31(36-27-12-8-11-26(32)22-27)37-29(25)33-15-17-40-18-20-43-21-19-40/h8-9,11-13,22-24H,5,7,14-21H2,1-4H3,(H,34,42)(H2,33,35,36,37)/t24-/m0/s1.

What are the key properties of 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide has a molecular weight of 594.74 g/mol, XLogP of 2.32, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 123466860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).