N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane

C30H39N9 — CID 145252983

About N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane

N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane (PubChem CID 145252983) has the molecular formula C30H39N9 and a molecular weight of 525.71 g/mol. Its IUPAC name is N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane.

Molecular Properties

• Compound Name: N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane
• PubChem CID: 145252983
• Molecular Formula: C30H39N9
• Molecular Weight: 525.71 g/mol
• Exact Mass: 525.33
• IUPAC Name: N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane
• SMILES: C=C/C=C(\c1nc(-c2n[nH]c3ccc(-c4cncc(NC(=C)CC)c4)nc23)[nH]c1C)N1CCN(C)CC1.CC
• InChI: InChI=1S/C28H33N9.C2H6/c1-6-8-24(37-13-11-36(5)12-14-37)25-19(4)31-28(33-25)27-26-23(34-35-27)10-9-22(32-26)20-15-21(17-29-16-20)30-18(3)7-2;1-2/h6,8-10,15-17,30H,1,3,7,11-14H2,2,4-5H3,(H,31,33)(H,34,35);1-2H3/b24-8+
• InChIKey: DSYIAUCLCFEFOJ-ZLEPUWEXSA-N
• XLogP: 5.85
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.71
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane?

The IUPAC name of N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane (CID 145252983) is N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane.

What is the SMILES notation for N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane?

The canonical SMILES for N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane is C=C/C=C(\c1nc(-c2n[nH]c3ccc(-c4cncc(NC(=C)CC)c4)nc23)[nH]c1C)N1CCN(C)CC1.CC.

What is the InChIKey of N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane?

The InChIKey is DSYIAUCLCFEFOJ-ZLEPUWEXSA-N. The full InChI is InChI=1S/C28H33N9.C2H6/c1-6-8-24(37-13-11-36(5)12-14-37)25-19(4)31-28(33-25)27-26-23(34-35-27)10-9-22(32-26)20-15-21(17-29-16-20)30-18(3)7-2;1-2/h6,8-10,15-17,30H,1,3,7,11-14H2,2,4-5H3,(H,31,33)(H,34,35);1-2H3/b24-8+;.

What are the key properties of N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane?

N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane has a molecular weight of 525.71 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-(4-methylpiperazin-1-yl)buta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane is sourced from PubChem (CID 145252983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).