4-[3-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

C19H15ClN8S — CID 118217102

IUPAC4-[3-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(Cc4ccc(Cl)s4)nnc3c2)n1
InChIInChI=1S/C19H15ClN8S/c1-27-16(5-8-22-27)24-19-21-7-4-14(23-19)12-6-9-28-17(10-12)25-26-18(28)11-13-2-3-15(20)29-13/h2-10H,11H2,1H3,(H,21,23,24)
InChIKeyHNQDVWPXYFLOCI-UHFFFAOYSA-N
MW422.91 g/mol
LogP3.97
Rot. Bonds5

About 4-[3-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine

4-[3-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118217102) has the molecular formula C19H15ClN8S and a molecular weight of 422.91 g/mol. Its IUPAC name is 4-[3-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118217102
Molecular FormulaC19H15ClN8S
Molecular Weight422.91 g/mol
Exact Mass422.08
IUPAC Name4-[3-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(Cc4ccc(Cl)s4)nnc3c2)n1
InChIInChI=1S/C19H15ClN8S/c1-27-16(5-8-22-27)24-19-21-7-4-14(23-19)12-6-9-28-17(10-12)25-26-18(28)11-13-2-3-15(20)29-13/h2-10H,11H2,1H3,(H,21,23,24)
InChIKeyHNQDVWPXYFLOCI-UHFFFAOYSA-N
XLogP3.97
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[3-[(5-chlorothiophen-2-yl)methyl]-[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-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118217102) is 4-[3-[(5-chlorothiophen-2-yl)methyl]-[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-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2ccn3c(Cc4ccc(Cl)s4)nnc3c2)n1.
What is the InChIKey of 4-[3-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is HNQDVWPXYFLOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN8S/c1-27-16(5-8-22-27)24-19-21-7-4-14(23-19)12-6-9-28-17(10-12)25-26-18(28)11-13-2-3-15(20)29-13/h2-10H,11H2,1H3,(H,21,23,24).
What are the key properties of 4-[3-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 422.91 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(5-chlorothiophen-2-yl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118217102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).