6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine

C23H22FN7 — CID 170174620

IUPAC6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine
SMILESCc1cccc(-c2nc(N)c(F)c(-c3cn(Cc4cccc(C5CC5)n4)nn3)n2)c1C
InChIInChI=1S/C23H22FN7/c1-13-5-3-7-17(14(13)2)23-27-21(20(24)22(25)28-23)19-12-31(30-29-19)11-16-6-4-8-18(26-16)15-9-10-15/h3-8,12,15H,9-11H2,1-2H3,(H2,25,27,28)
InChIKeyCPERJPCYXKLDLZ-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.06
Rot. Bonds5

About 6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine

6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine (PubChem CID 170174620) has the molecular formula C23H22FN7 and a molecular weight of 415.48 g/mol. Its IUPAC name is 6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine
PubChem CID170174620
Molecular FormulaC23H22FN7
Molecular Weight415.48 g/mol
Exact Mass415.19
IUPAC Name6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine
SMILESCc1cccc(-c2nc(N)c(F)c(-c3cn(Cc4cccc(C5CC5)n4)nn3)n2)c1C
InChIInChI=1S/C23H22FN7/c1-13-5-3-7-17(14(13)2)23-27-21(20(24)22(25)28-23)19-12-31(30-29-19)11-16-6-4-8-18(26-16)15-9-10-15/h3-8,12,15H,9-11H2,1-2H3,(H2,25,27,28)
InChIKeyCPERJPCYXKLDLZ-UHFFFAOYSA-N
XLogP4.06
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine?
The IUPAC name of 6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine (CID 170174620) is 6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine?
The canonical SMILES for 6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine is Cc1cccc(-c2nc(N)c(F)c(-c3cn(Cc4cccc(C5CC5)n4)nn3)n2)c1C.
What is the InChIKey of 6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine?
The InChIKey is CPERJPCYXKLDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7/c1-13-5-3-7-17(14(13)2)23-27-21(20(24)22(25)28-23)19-12-31(30-29-19)11-16-6-4-8-18(26-16)15-9-10-15/h3-8,12,15H,9-11H2,1-2H3,(H2,25,27,28).
What are the key properties of 6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine?
6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine has a molecular weight of 415.48 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(6-cyclopropyl-2-pyridinyl)methyl]triazol-4-yl]-2-(2,3-dimethylphenyl)-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 170174620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).