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

C20H17ClN8O2S — CID 121245143

IUPAC4-amino-6-[[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1S(C)(=O)=O
InChIInChI=1S/C20H17ClN8O2S/c1-11(27-20-14(8-22)19(23)25-10-26-20)13-7-17-24-9-16(21)29(17)28-18(13)12-5-3-4-6-15(12)32(2,30)31/h3-7,9-11H,1-2H3,(H3,23,25,26,27)/t11-/m0/s1
InChIKeyCVCJRLFLUNVQFB-NSHDSACASA-N
MW468.93 g/mol
LogP2.87
Rot. Bonds5

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

4-amino-6-[[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 121245143) has the molecular formula C20H17ClN8O2S and a molecular weight of 468.93 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID121245143
Molecular FormulaC20H17ClN8O2S
Molecular Weight468.93 g/mol
Exact Mass468.09
IUPAC Name4-amino-6-[[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1S(C)(=O)=O
InChIInChI=1S/C20H17ClN8O2S/c1-11(27-20-14(8-22)19(23)25-10-26-20)13-7-17-24-9-16(21)29(17)28-18(13)12-5-3-4-6-15(12)32(2,30)31/h3-7,9-11H,1-2H3,(H3,23,25,26,27)/t11-/m0/s1
InChIKeyCVCJRLFLUNVQFB-NSHDSACASA-N
XLogP2.87
TPSA151.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 121245143) is 4-amino-6-[[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)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-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1S(C)(=O)=O.
What is the InChIKey of 4-amino-6-[[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is CVCJRLFLUNVQFB-NSHDSACASA-N. The full InChI is InChI=1S/C20H17ClN8O2S/c1-11(27-20-14(8-22)19(23)25-10-26-20)13-7-17-24-9-16(21)29(17)28-18(13)12-5-3-4-6-15(12)32(2,30)31/h3-7,9-11H,1-2H3,(H3,23,25,26,27)/t11-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 468.93 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[3-chloro-6-(2-methylsulfonylphenyl)imidazo[1,2-b]pyridazin-7-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 121245143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).