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

C19H15ClN8O2 — CID 147004604

IUPAC4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@](O)(Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1O
InChIInChI=1S/C19H15ClN8O2/c1-19(30,26-18-11(7-21)17(22)24-9-25-18)12-6-15-23-8-14(20)28(15)27-16(12)10-4-2-3-5-13(10)29/h2-6,8-9,29-30H,1H3,(H3,22,24,25,26)/t19-/m0/s1
InChIKeyASRRSSNZBVVABI-IBGZPJMESA-N
MW422.84 g/mol
LogP2.28
Rot. Bonds4

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

4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 147004604) has the molecular formula C19H15ClN8O2 and a molecular weight of 422.84 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile
PubChem CID147004604
Molecular FormulaC19H15ClN8O2
Molecular Weight422.84 g/mol
Exact Mass422.10
IUPAC Name4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@@](O)(Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1O
InChIInChI=1S/C19H15ClN8O2/c1-19(30,26-18-11(7-21)17(22)24-9-25-18)12-6-15-23-8-14(20)28(15)27-16(12)10-4-2-3-5-13(10)29/h2-6,8-9,29-30H,1H3,(H3,22,24,25,26)/t19-/m0/s1
InChIKeyASRRSSNZBVVABI-IBGZPJMESA-N
XLogP2.28
TPSA158.27 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-(2-hydroxyphenyl)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-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile (CID 147004604) is 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)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-(2-hydroxyphenyl)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-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile is C[C@@](O)(Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2nc1-c1ccccc1O.
What is the InChIKey of 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is ASRRSSNZBVVABI-IBGZPJMESA-N. The full InChI is InChI=1S/C19H15ClN8O2/c1-19(30,26-18-11(7-21)17(22)24-9-25-18)12-6-15-23-8-14(20)28(15)27-16(12)10-4-2-3-5-13(10)29/h2-6,8-9,29-30H,1H3,(H3,22,24,25,26)/t19-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[3-chloro-6-(2-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 422.84 g/mol, XLogP of 2.28, 4 rotatable bonds, 4 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-hydroxyphenyl)imidazo[1,2-b]pyridazin-7-yl]-1-hydroxyethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 147004604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).