5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine

C17H19ClN6 — CID 129306193

IUPAC5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine
SMILESC[C@@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3nnc4ccccn34)n2)C1
InChIInChI=1S/C17H19ClN6/c1-11-5-4-6-12(9-11)20-17-19-10-13(18)15(21-17)16-23-22-14-7-2-3-8-24(14)16/h2-3,7-8,10-12H,4-6,9H2,1H3,(H,19,20,21)/t11-,12-/m1/s1
InChIKeyBNQYSCIMKMKUCN-VXGBXAGGSA-N
MW342.83 g/mol
LogP3.83
Rot. Bonds3

About 5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine

5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine (PubChem CID 129306193) has the molecular formula C17H19ClN6 and a molecular weight of 342.83 g/mol. Its IUPAC name is 5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine
PubChem CID129306193
Molecular FormulaC17H19ClN6
Molecular Weight342.83 g/mol
Exact Mass342.14
IUPAC Name5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine
SMILESC[C@@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3nnc4ccccn34)n2)C1
InChIInChI=1S/C17H19ClN6/c1-11-5-4-6-12(9-11)20-17-19-10-13(18)15(21-17)16-23-22-14-7-2-3-8-24(14)16/h2-3,7-8,10-12H,4-6,9H2,1H3,(H,19,20,21)/t11-,12-/m1/s1
InChIKeyBNQYSCIMKMKUCN-VXGBXAGGSA-N
XLogP3.83
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.83
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine (CID 129306193) is 5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine is C[C@@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3nnc4ccccn34)n2)C1.
What is the InChIKey of 5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine?
The InChIKey is BNQYSCIMKMKUCN-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H19ClN6/c1-11-5-4-6-12(9-11)20-17-19-10-13(18)15(21-17)16-23-22-14-7-2-3-8-24(14)16/h2-3,7-8,10-12H,4-6,9H2,1H3,(H,19,20,21)/t11-,12-/m1/s1.
What are the key properties of 5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine?
5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine has a molecular weight of 342.83 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R,3R)-3-methylcyclohexyl]-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 129306193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).