4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine

C22H20ClN9 — CID 121245201

IUPAC4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine
SMILESC[C@H](Nc1ncnc(N)c1-c1cnn(C)c1)c1cc2ncc(Cl)n2nc1-c1ccccc1
InChIInChI=1S/C22H20ClN9/c1-13(29-22-19(21(24)26-12-27-22)15-9-28-31(2)11-15)16-8-18-25-10-17(23)32(18)30-20(16)14-6-4-3-5-7-14/h3-13H,1-2H3,(H3,24,26,27,29)/t13-/m0/s1
InChIKeySPWSQCZDWACJPL-ZDUSSCGKSA-N
MW445.92 g/mol
LogP4.00
Rot. Bonds5

About 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine

4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine (PubChem CID 121245201) has the molecular formula C22H20ClN9 and a molecular weight of 445.92 g/mol. Its IUPAC name is 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine
PubChem CID121245201
Molecular FormulaC22H20ClN9
Molecular Weight445.92 g/mol
Exact Mass445.15
IUPAC Name4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine
SMILESC[C@H](Nc1ncnc(N)c1-c1cnn(C)c1)c1cc2ncc(Cl)n2nc1-c1ccccc1
InChIInChI=1S/C22H20ClN9/c1-13(29-22-19(21(24)26-12-27-22)15-9-28-31(2)11-15)16-8-18-25-10-17(23)32(18)30-20(16)14-6-4-3-5-7-14/h3-13H,1-2H3,(H3,24,26,27,29)/t13-/m0/s1
InChIKeySPWSQCZDWACJPL-ZDUSSCGKSA-N
XLogP4.00
TPSA111.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine (CID 121245201) is 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine is C[C@H](Nc1ncnc(N)c1-c1cnn(C)c1)c1cc2ncc(Cl)n2nc1-c1ccccc1.
What is the InChIKey of 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine?
The InChIKey is SPWSQCZDWACJPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20ClN9/c1-13(29-22-19(21(24)26-12-27-22)15-9-28-31(2)11-15)16-8-18-25-10-17(23)32(18)30-20(16)14-6-4-3-5-7-14/h3-13H,1-2H3,(H3,24,26,27,29)/t13-/m0/s1.
What are the key properties of 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine?
4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine has a molecular weight of 445.92 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 121245201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).