4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine

C26H27FN6 — CID 53232748

IUPAC4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2ncc(F)c(-n3cc(CN4CCc5ccccc5C4)c(C)n3)n2)c1
InChIInChI=1S/C26H27FN6/c1-17-10-18(2)12-23(11-17)29-26-28-13-24(27)25(30-26)33-16-22(19(3)31-33)15-32-9-8-20-6-4-5-7-21(20)14-32/h4-7,10-13,16H,8-9,14-15H2,1-3H3,(H,28,29,30)
InChIKeyIQTZXQVUPVUZOE-UHFFFAOYSA-N
MW442.54 g/mol
LogP5.03
Rot. Bonds5

About 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine

4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine (PubChem CID 53232748) has the molecular formula C26H27FN6 and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine
PubChem CID53232748
Molecular FormulaC26H27FN6
Molecular Weight442.54 g/mol
Exact Mass442.23
IUPAC Name4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine
SMILESCc1cc(C)cc(Nc2ncc(F)c(-n3cc(CN4CCc5ccccc5C4)c(C)n3)n2)c1
InChIInChI=1S/C26H27FN6/c1-17-10-18(2)12-23(11-17)29-26-28-13-24(27)25(30-26)33-16-22(19(3)31-33)15-32-9-8-20-6-4-5-7-21(20)14-32/h4-7,10-13,16H,8-9,14-15H2,1-3H3,(H,28,29,30)
InChIKeyIQTZXQVUPVUZOE-UHFFFAOYSA-N
XLogP5.03
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine (CID 53232748) is 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine is Cc1cc(C)cc(Nc2ncc(F)c(-n3cc(CN4CCc5ccccc5C4)c(C)n3)n2)c1.
What is the InChIKey of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine?
The InChIKey is IQTZXQVUPVUZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6/c1-17-10-18(2)12-23(11-17)29-26-28-13-24(27)25(30-26)33-16-22(19(3)31-33)15-32-9-8-20-6-4-5-7-21(20)14-32/h4-7,10-13,16H,8-9,14-15H2,1-3H3,(H,28,29,30).
What are the key properties of 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine?
4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine has a molecular weight of 442.54 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-3-methylpyrazol-1-yl]-N-(3,5-dimethylphenyl)-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 53232748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).