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

C24H22N8 — CID 118209442

IUPAC4-[3-[(3-cyclopropylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(Cc4cccc(C5CC5)c4)nnc3c2)n1
InChIInChI=1S/C24H22N8/c1-31-21(8-11-26-31)28-24-25-10-7-20(27-24)19-9-12-32-22(29-30-23(32)15-19)14-16-3-2-4-18(13-16)17-5-6-17/h2-4,7-13,15,17H,5-6,14H2,1H3,(H,25,27,28)
InChIKeyBUYNRXOYDFJIIN-UHFFFAOYSA-N
MW422.50 g/mol
LogP4.13
Rot. Bonds6

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

4-[3-[(3-cyclopropylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (PubChem CID 118209442) has the molecular formula C24H22N8 and a molecular weight of 422.50 g/mol. Its IUPAC name is 4-[3-[(3-cyclopropylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-[(3-cyclopropylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
PubChem CID118209442
Molecular FormulaC24H22N8
Molecular Weight422.50 g/mol
Exact Mass422.20
IUPAC Name4-[3-[(3-cyclopropylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
SMILESCn1nccc1Nc1nccc(-c2ccn3c(Cc4cccc(C5CC5)c4)nnc3c2)n1
InChIInChI=1S/C24H22N8/c1-31-21(8-11-26-31)28-24-25-10-7-20(27-24)19-9-12-32-22(29-30-23(32)15-19)14-16-3-2-4-18(13-16)17-5-6-17/h2-4,7-13,15,17H,5-6,14H2,1H3,(H,25,27,28)
InChIKeyBUYNRXOYDFJIIN-UHFFFAOYSA-N
XLogP4.13
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-cyclopropylphenyl)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-[(3-cyclopropylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine (CID 118209442) is 4-[3-[(3-cyclopropylphenyl)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-[(3-cyclopropylphenyl)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-[(3-cyclopropylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is Cn1nccc1Nc1nccc(-c2ccn3c(Cc4cccc(C5CC5)c4)nnc3c2)n1.
What is the InChIKey of 4-[3-[(3-cyclopropylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
The InChIKey is BUYNRXOYDFJIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8/c1-31-21(8-11-26-31)28-24-25-10-7-20(27-24)19-9-12-32-22(29-30-23(32)15-19)14-16-3-2-4-18(13-16)17-5-6-17/h2-4,7-13,15,17H,5-6,14H2,1H3,(H,25,27,28).
What are the key properties of 4-[3-[(3-cyclopropylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine?
4-[3-[(3-cyclopropylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine has a molecular weight of 422.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-cyclopropylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118209442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).