4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine

C19H16ClN9 — CID 140809050

IUPAC4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine
SMILES[C-]#[N+]c1c(N)ncnc1NC(CC)c1cc2ncc(Cl)n2nc1-c1ccccn1
InChIInChI=1S/C19H16ClN9/c1-3-12(27-19-17(22-2)18(21)25-10-26-19)11-8-15-24-9-14(20)29(15)28-16(11)13-6-4-5-7-23-13/h4-10,12H,3H2,1H3,(H3,21,25,26,27)
InChIKeyZXKPXJOMUPDZFA-UHFFFAOYSA-N
MW405.85 g/mol
LogP3.93
Rot. Bonds5

About 4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine

4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine (PubChem CID 140809050) has the molecular formula C19H16ClN9 and a molecular weight of 405.85 g/mol. Its IUPAC name is 4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine
PubChem CID140809050
Molecular FormulaC19H16ClN9
Molecular Weight405.85 g/mol
Exact Mass405.12
IUPAC Name4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine
SMILES[C-]#[N+]c1c(N)ncnc1NC(CC)c1cc2ncc(Cl)n2nc1-c1ccccn1
InChIInChI=1S/C19H16ClN9/c1-3-12(27-19-17(22-2)18(21)25-10-26-19)11-8-15-24-9-14(20)29(15)28-16(11)13-6-4-5-7-23-13/h4-10,12H,3H2,1H3,(H3,21,25,26,27)
InChIKeyZXKPXJOMUPDZFA-UHFFFAOYSA-N
XLogP3.93
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine (CID 140809050) is 4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine is [C-]#[N+]c1c(N)ncnc1NC(CC)c1cc2ncc(Cl)n2nc1-c1ccccn1.
What is the InChIKey of 4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine?
The InChIKey is ZXKPXJOMUPDZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN9/c1-3-12(27-19-17(22-2)18(21)25-10-26-19)11-8-15-24-9-14(20)29(15)28-16(11)13-6-4-5-7-23-13/h4-10,12H,3H2,1H3,(H3,21,25,26,27).
What are the key properties of 4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine?
4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine has a molecular weight of 405.85 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(3-chloro-6-pyridin-2-ylimidazo[1,2-b]pyridazin-7-yl)propyl]-5-isocyanopyrimidine-4,6-diamine is sourced from PubChem (CID 140809050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).