acetylene;1-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide

C25H34N8O2 — CID 145054329

About acetylene;1-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide

acetylene;1-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide (PubChem CID 145054329) has the molecular formula C25H34N8O2 and a molecular weight of 478.60 g/mol. Its IUPAC name is acetylene;1-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: acetylene;1-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide
• PubChem CID: 145054329
• Molecular Formula: C25H34N8O2
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.28
• IUPAC Name: acetylene;1-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide
• SMILES: C#C.C=C(NC)/C(C)=C(\C)n1cc(C(N)=O)c(Nc2ccc(N3CCN(C4COC4)CC3)cn2)n1
• InChI: InChI=1S/C23H32N8O2.C2H2/c1-15(16(2)25-4)17(3)31-12-20(22(24)32)23(28-31)27-21-6-5-18(11-26-21)29-7-9-30(10-8-29)19-13-33-14-19;1-2/h5-6,11-12,19,25H,2,7-10,13-14H2,1,3-4H3,(H2,24,32)(H,26,27,28);1-2H/b17-15+
• InChIKey: BBGJSTNTOWXBAU-INTLEYBYSA-N
• XLogP: 1.87
• TPSA: 113.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;1-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide?

The IUPAC name of acetylene;1-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide (CID 145054329) is acetylene;1-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide.

What is the SMILES notation for acetylene;1-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide?

The canonical SMILES for acetylene;1-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide is C#C.C=C(NC)/C(C)=C(\C)n1cc(C(N)=O)c(Nc2ccc(N3CCN(C4COC4)CC3)cn2)n1.

What is the InChIKey of acetylene;1-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide?

The InChIKey is BBGJSTNTOWXBAU-INTLEYBYSA-N. The full InChI is InChI=1S/C23H32N8O2.C2H2/c1-15(16(2)25-4)17(3)31-12-20(22(24)32)23(28-31)27-21-6-5-18(11-26-21)29-7-9-30(10-8-29)19-13-33-14-19;1-2/h5-6,11-12,19,25H,2,7-10,13-14H2,1,3-4H3,(H2,24,32)(H,26,27,28);1-2H/b17-15+;.

What are the key properties of acetylene;1-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide?

acetylene;1-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1-[(2E)-3-methyl-4-(methylamino)penta-2,4-dien-2-yl]-3-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide is sourced from PubChem (CID 145054329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).