(Z)-2-[amino-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-1-(6-iodo-1H-indazol-4-yl)ethenamine

C23H27IN8 — CID 176815749

About (Z)-2-[amino-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-1-(6-iodo-1H-indazol-4-yl)ethenamine

(Z)-2-[amino-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-1-(6-iodo-1H-indazol-4-yl)ethenamine (PubChem CID 176815749) has the molecular formula C23H27IN8 and a molecular weight of 542.43 g/mol. Its IUPAC name is (Z)-2-[amino-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-1-(6-iodo-1H-indazol-4-yl)ethenamine.

Molecular Properties

• Compound Name: (Z)-2-[amino-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-1-(6-iodo-1H-indazol-4-yl)ethenamine
• PubChem CID: 176815749
• Molecular Formula: C23H27IN8
• Molecular Weight: 542.43 g/mol
• Exact Mass: 542.14
• IUPAC Name: (Z)-2-[amino-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-1-(6-iodo-1H-indazol-4-yl)ethenamine
• SMILES: N/C(=C\N(N)Cc1cn2cc(CNCC3CCC3)ccc2n1)c1cc(I)cc2[nH]ncc12
• InChI: InChI=1S/C23H27IN8/c24-17-6-19(20-10-28-30-22(20)7-17)21(25)14-32(26)13-18-12-31-11-16(4-5-23(31)29-18)9-27-8-15-2-1-3-15/h4-7,10-12,14-15,27H,1-3,8-9,13,25-26H2,(H,28,30)/b21-14-
• InChIKey: ZHYUMJOUOSJWLV-STZFKDTASA-N
• XLogP: 3.34
• TPSA: 113.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[amino-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-1-(6-iodo-1H-indazol-4-yl)ethenamine?

The IUPAC name of (Z)-2-[amino-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-1-(6-iodo-1H-indazol-4-yl)ethenamine (CID 176815749) is (Z)-2-[amino-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-1-(6-iodo-1H-indazol-4-yl)ethenamine.

What is the SMILES notation for (Z)-2-[amino-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-1-(6-iodo-1H-indazol-4-yl)ethenamine?

The canonical SMILES for (Z)-2-[amino-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-1-(6-iodo-1H-indazol-4-yl)ethenamine is N/C(=C\N(N)Cc1cn2cc(CNCC3CCC3)ccc2n1)c1cc(I)cc2[nH]ncc12.

What is the InChIKey of (Z)-2-[amino-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-1-(6-iodo-1H-indazol-4-yl)ethenamine?

The InChIKey is ZHYUMJOUOSJWLV-STZFKDTASA-N. The full InChI is InChI=1S/C23H27IN8/c24-17-6-19(20-10-28-30-22(20)7-17)21(25)14-32(26)13-18-12-31-11-16(4-5-23(31)29-18)9-27-8-15-2-1-3-15/h4-7,10-12,14-15,27H,1-3,8-9,13,25-26H2,(H,28,30)/b21-14-.

What are the key properties of (Z)-2-[amino-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-1-(6-iodo-1H-indazol-4-yl)ethenamine?

(Z)-2-[amino-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-1-(6-iodo-1H-indazol-4-yl)ethenamine has a molecular weight of 542.43 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[amino-[[6-[(cyclobutylmethylamino)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]amino]-1-(6-iodo-1H-indazol-4-yl)ethenamine is sourced from PubChem (CID 176815749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).