4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C23H21ClN8O — CID 118216882

IUPAC4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCO[C@@H](Cc1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)ccn12)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN8O/c1-31-20(8-11-26-31)28-23-25-10-7-18(27-23)16-9-12-32-21(13-16)29-30-22(32)14-19(33-2)15-3-5-17(24)6-4-15/h3-13,19H,14H2,1-2H3,(H,25,27,28)/t19-/m0/s1
InChIKeySSNNMYUIIAJKNU-IBGZPJMESA-N
MW460.93 g/mol
LogP4.25
Rot. Bonds7

About 4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118216882) has the molecular formula C23H21ClN8O and a molecular weight of 460.93 g/mol. Its IUPAC name is 4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118216882
Molecular FormulaC23H21ClN8O
Molecular Weight460.93 g/mol
Exact Mass460.15
IUPAC Name4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCO[C@@H](Cc1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)ccn12)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN8O/c1-31-20(8-11-26-31)28-23-25-10-7-18(27-23)16-9-12-32-21(13-16)29-30-22(32)14-19(33-2)15-3-5-17(24)6-4-15/h3-13,19H,14H2,1-2H3,(H,25,27,28)/t19-/m0/s1
InChIKeySSNNMYUIIAJKNU-IBGZPJMESA-N
XLogP4.25
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.93
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118216882) is 4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is CO[C@@H](Cc1nnc2cc(-c3ccnc(Nc4ccnn4C)n3)ccn12)c1ccc(Cl)cc1.
What is the InChIKey of 4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is SSNNMYUIIAJKNU-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21ClN8O/c1-31-20(8-11-26-31)28-23-25-10-7-18(27-23)16-9-12-32-21(13-16)29-30-22(32)14-19(33-2)15-3-5-17(24)6-4-15/h3-13,19H,14H2,1-2H3,(H,25,27,28)/t19-/m0/s1.
What are the key properties of 4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 460.93 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118216882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).