4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

C31H37FN8O3 — CID 123607883

About 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (PubChem CID 123607883) has the molecular formula C31H37FN8O3 and a molecular weight of 588.69 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-[(6-methoxy-3-pyridinyl)amino]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-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 123607883
• Molecular Formula: C31H37FN8O3
• Molecular Weight: 588.69 g/mol
• Exact Mass: 588.30
• IUPAC Name: 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
• SMILES: COc1ccc(Nc2nc(Nc3cccc(F)c3)ncc2C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C)cn1
• InChI: InChI=1S/C31H37FN8O3/c1-22(40(4)28(41)14-10-18-39(2)3)30(42)33-17-8-6-7-11-23-20-35-31(37-25-13-9-12-24(32)19-25)38-29(23)36-26-15-16-27(43-5)34-21-26/h9-10,12-16,19-22H,6,8,17-18H2,1-5H3,(H,33,42)(H2,35,36,37,38)/t22-/m0/s1
• InChIKey: IJZLCORQDKEGJB-QFIPXVFZSA-N
• XLogP: 3.72
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.69
LogP ≤ 5	3.72
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-[(6-methoxy-3-pyridinyl)amino]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-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (CID 123607883) is 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-[(6-methoxy-3-pyridinyl)amino]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-[(6-methoxy-3-pyridinyl)amino]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-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is COc1ccc(Nc2nc(Nc3cccc(F)c3)ncc2C#CCCCNC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C)cn1.

What is the InChIKey of 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The InChIKey is IJZLCORQDKEGJB-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H37FN8O3/c1-22(40(4)28(41)14-10-18-39(2)3)30(42)33-17-8-6-7-11-23-20-35-31(37-25-13-9-12-24(32)19-25)38-29(23)36-26-15-16-27(43-5)34-21-26/h9-10,12-16,19-22H,6,8,17-18H2,1-5H3,(H,33,42)(H2,35,36,37,38)/t22-/m0/s1.

What are the key properties of 4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide has a molecular weight of 588.69 g/mol, XLogP of 3.72, 13 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-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 123607883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).