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

C19H15ClN8O — CID 137135691

IUPAC4-amino-6-[[(1S)-1-[3-chloro-6-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccc(O)cc1
InChIInChI=1S/C19H15ClN8O/c1-10(26-19-14(7-21)18(22)24-9-25-19)13-6-16-23-8-15(20)28(16)27-17(13)11-2-4-12(29)5-3-11/h2-6,8-10,29H,1H3,(H3,22,24,25,26)/t10-/m0/s1
InChIKeySJZBTEVPBCUZGB-JTQLQIEISA-N
MW406.84 g/mol
LogP3.17
Rot. Bonds4

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

4-amino-6-[[(1S)-1-[3-chloro-6-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 137135691) has the molecular formula C19H15ClN8O and a molecular weight of 406.84 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[3-chloro-6-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[3-chloro-6-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID137135691
Molecular FormulaC19H15ClN8O
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name4-amino-6-[[(1S)-1-[3-chloro-6-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccc(O)cc1
InChIInChI=1S/C19H15ClN8O/c1-10(26-19-14(7-21)18(22)24-9-25-19)13-6-16-23-8-15(20)28(16)27-17(13)11-2-4-12(29)5-3-11/h2-6,8-10,29H,1H3,(H3,22,24,25,26)/t10-/m0/s1
InChIKeySJZBTEVPBCUZGB-JTQLQIEISA-N
XLogP3.17
TPSA138.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.84
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[3-chloro-6-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[3-chloro-6-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 137135691) is 4-amino-6-[[(1S)-1-[3-chloro-6-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[3-chloro-6-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[3-chloro-6-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccc(O)cc1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[3-chloro-6-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is SJZBTEVPBCUZGB-JTQLQIEISA-N. The full InChI is InChI=1S/C19H15ClN8O/c1-10(26-19-14(7-21)18(22)24-9-25-19)13-6-16-23-8-15(20)28(16)27-17(13)11-2-4-12(29)5-3-11/h2-6,8-10,29H,1H3,(H3,22,24,25,26)/t10-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[3-chloro-6-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[3-chloro-6-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 406.84 g/mol, XLogP of 3.17, 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-(4-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 137135691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).