(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide

C26H39N9O2 — CID 90052869

About (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide

(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide (PubChem CID 90052869) has the molecular formula C26H39N9O2 and a molecular weight of 509.66 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
• PubChem CID: 90052869
• Molecular Formula: C26H39N9O2
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.32
• IUPAC Name: (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
• SMILES: CCCNc1nc(Nc2ccn(C)n2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C26H39N9O2/c1-7-15-27-24-21(19-29-26(31-24)30-22-14-18-34(5)32-22)12-9-8-10-16-28-25(37)20(2)35(6)23(36)13-11-17-33(3)4/h11,13-14,18-20H,7-8,10,15-17H2,1-6H3,(H,28,37)(H2,27,29,30,31,32)/b13-11+/t20-/m0/s1
• InChIKey: HRWMHCJOJPBWAO-RPAADVPWSA-N
• XLogP: 1.99
• TPSA: 120.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	1.99
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)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide (CID 90052869) is (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide is CCCNc1nc(Nc2ccn(C)n2)ncc1C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?

The InChIKey is HRWMHCJOJPBWAO-RPAADVPWSA-N. The full InChI is InChI=1S/C26H39N9O2/c1-7-15-27-24-21(19-29-26(31-24)30-22-14-18-34(5)32-22)12-9-8-10-16-28-25(37)20(2)35(6)23(36)13-11-17-33(3)4/h11,13-14,18-20H,7-8,10,15-17H2,1-6H3,(H,28,37)(H2,27,29,30,31,32)/b13-11+/t20-/m0/s1.

What are the key properties of (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide?

(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide has a molecular weight of 509.66 g/mol, XLogP of 1.99, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide is sourced from PubChem (CID 90052869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).