(3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C₁₆H₂₁ClN₄O₄ — CID 165176214

About (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 165176214) has the molecular formula C₁₆H₂₁ClN₄O₄ and a molecular weight of 368.82 g/mol. Its IUPAC name is (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 165176214
• Molecular Formula: C₁₆H₂₁ClN₄O₄
• Molecular Weight: 368.82 g/mol
• Exact Mass: 368.13
• IUPAC Name: (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: OC[C@H]1OC(c2cnc3c(NC4CCCC4)cc(Cl)nn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H21ClN4O4/c17-12-5-9(19-8-3-1-2-4-8)16-18-6-10(21(16)20-12)15-14(24)13(23)11(7-22)25-15/h5-6,8,11,13-15,19,22-24H,1-4,7H2/t11-,13-,14-,15?/m1/s1
• InChIKey: PZGNNAMOVRWYEZ-XIBUKWPUSA-N
• XLogP: 0.89
• TPSA: 112.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.82
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 165176214) is (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(c2cnc3c(NC4CCCC4)cc(Cl)nn23)[C@H](O)[C@@H]1O.

What is the InChIKey of (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is PZGNNAMOVRWYEZ-XIBUKWPUSA-N. The full InChI is InChI=1S/C16H21ClN4O4/c17-12-5-9(19-8-3-1-2-4-8)16-18-6-10(21(16)20-12)15-14(24)13(23)11(7-22)25-15/h5-6,8,11,13-15,19,22-24H,1-4,7H2/t11-,13-,14-,15?/m1/s1.

What are the key properties of (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 368.82 g/mol, XLogP of 0.89, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,5R)-2-[6-chloro-8-(cyclopentylamino)imidazo[1,2-b]pyridazin-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 165176214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165176214 — identifiers, structure, computed properties (public domain)

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