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

C28H38N8O3 — CID 90053222

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

(E)-N-[(2S)-1-[5-[2-(cyclopropylamino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 90053222) has the molecular formula C28H38N8O3 and a molecular weight of 534.67 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[5-[2-(cyclopropylamino)-4-[(6-methoxy-3-pyridinyl)amino]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-(cyclopropylamino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• PubChem CID: 90053222
• Molecular Formula: C28H38N8O3
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.31
• IUPAC Name: (E)-N-[(2S)-1-[5-[2-(cyclopropylamino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• SMILES: COc1ccc(Nc2nc(NC3CC3)ncc2C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)cn1
• InChI: InChI=1S/C28H38N8O3/c1-20(36(4)25(37)11-9-17-35(2)3)27(38)29-16-8-6-7-10-21-18-31-28(33-22-12-13-22)34-26(21)32-23-14-15-24(39-5)30-19-23/h9,11,14-15,18-20,22H,6,8,12-13,16-17H2,1-5H3,(H,29,38)(H2,31,32,33,34)/b11-9+/t20-/m0/s1
• InChIKey: VFKJOSJGHDELKM-BQYDLMEBSA-N
• XLogP: 2.41
• TPSA: 124.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	2.41
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-(cyclopropylamino)-4-[(6-methoxy-3-pyridinyl)amino]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-(cyclopropylamino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 90053222) is (E)-N-[(2S)-1-[5-[2-(cyclopropylamino)-4-[(6-methoxy-3-pyridinyl)amino]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-(cyclopropylamino)-4-[(6-methoxy-3-pyridinyl)amino]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-(cyclopropylamino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is COc1ccc(Nc2nc(NC3CC3)ncc2C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)cn1.

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

The InChIKey is VFKJOSJGHDELKM-BQYDLMEBSA-N. The full InChI is InChI=1S/C28H38N8O3/c1-20(36(4)25(37)11-9-17-35(2)3)27(38)29-16-8-6-7-10-21-18-31-28(33-22-12-13-22)34-26(21)32-23-14-15-24(39-5)30-19-23/h9,11,14-15,18-20,22H,6,8,12-13,16-17H2,1-5H3,(H,29,38)(H2,31,32,33,34)/b11-9+/t20-/m0/s1.

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

(E)-N-[(2S)-1-[5-[2-(cyclopropylamino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 534.67 g/mol, XLogP of 2.41, 13 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-(cyclopropylamino)-4-[(6-methoxy-3-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 90053222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).