8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C20H22IN7O2 — CID 89007263

IUPAC8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESO=C(Nc1ccnc(I)c1)c1cnc2c(NC3CC3)cc(NC3CCOCC3)nn12
InChIInChI=1S/C20H22IN7O2/c21-17-9-14(3-6-22-17)26-20(29)16-11-23-19-15(24-12-1-2-12)10-18(27-28(16)19)25-13-4-7-30-8-5-13/h3,6,9-13,24H,1-2,4-5,7-8H2,(H,25,27)(H,22,26,29)
InChIKeyAKZZACZIVOGOMF-UHFFFAOYSA-N
MW519.35 g/mol
LogP3.15
Rot. Bonds6

About 8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide

8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 89007263) has the molecular formula C20H22IN7O2 and a molecular weight of 519.35 g/mol. Its IUPAC name is 8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

Compound Name8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide
PubChem CID89007263
Molecular FormulaC20H22IN7O2
Molecular Weight519.35 g/mol
Exact Mass519.09
IUPAC Name8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide
SMILESO=C(Nc1ccnc(I)c1)c1cnc2c(NC3CC3)cc(NC3CCOCC3)nn12
InChIInChI=1S/C20H22IN7O2/c21-17-9-14(3-6-22-17)26-20(29)16-11-23-19-15(24-12-1-2-12)10-18(27-28(16)19)25-13-4-7-30-8-5-13/h3,6,9-13,24H,1-2,4-5,7-8H2,(H,25,27)(H,22,26,29)
InChIKeyAKZZACZIVOGOMF-UHFFFAOYSA-N
XLogP3.15
TPSA105.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.35
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The IUPAC name of 8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 89007263) is 8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide.
What is the SMILES notation for 8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The canonical SMILES for 8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide is O=C(Nc1ccnc(I)c1)c1cnc2c(NC3CC3)cc(NC3CCOCC3)nn12.
What is the InChIKey of 8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
The InChIKey is AKZZACZIVOGOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN7O2/c21-17-9-14(3-6-22-17)26-20(29)16-11-23-19-15(24-12-1-2-12)10-18(27-28(16)19)25-13-4-7-30-8-5-13/h3,6,9-13,24H,1-2,4-5,7-8H2,(H,25,27)(H,22,26,29).
What are the key properties of 8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide?
8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 519.35 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylamino)-N-(2-iodo-4-pyridinyl)-6-(oxan-4-ylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 89007263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).