4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile

C19H14Cl2N8O — CID 163717364

IUPAC4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@](O)(Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1cccc(Cl)c1
InChIInChI=1S/C19H14Cl2N8O/c1-19(30,27-18-12(7-22)17(23)25-9-26-18)13-6-15-24-8-14(21)29(15)28-16(13)10-3-2-4-11(20)5-10/h2-6,8-9,30H,1H3,(H3,23,25,26,27)/t19-/m0/s1
InChIKeyKONPOOLFSSJXOF-IBGZPJMESA-N
MW441.28 g/mol
LogP3.22
Rot. Bonds4

About 4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 163717364) has the molecular formula C19H14Cl2N8O and a molecular weight of 441.28 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile
PubChem CID163717364
Molecular FormulaC19H14Cl2N8O
Molecular Weight441.28 g/mol
Exact Mass440.07
IUPAC Name4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@](O)(Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1cccc(Cl)c1
InChIInChI=1S/C19H14Cl2N8O/c1-19(30,27-18-12(7-22)17(23)25-9-26-18)13-6-15-24-8-14(21)29(15)28-16(13)10-3-2-4-11(20)5-10/h2-6,8-9,30H,1H3,(H3,23,25,26,27)/t19-/m0/s1
InChIKeyKONPOOLFSSJXOF-IBGZPJMESA-N
XLogP3.22
TPSA138.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile (CID 163717364) is 4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile is C[C@@](O)(Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1cccc(Cl)c1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is KONPOOLFSSJXOF-IBGZPJMESA-N. The full InChI is InChI=1S/C19H14Cl2N8O/c1-19(30,27-18-12(7-22)17(23)25-9-26-18)13-6-15-24-8-14(21)29(15)28-16(13)10-3-2-4-11(20)5-10/h2-6,8-9,30H,1H3,(H3,23,25,26,27)/t19-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 441.28 g/mol, XLogP of 3.22, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[3-chloro-6-(3-chlorophenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 163717364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).