4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine

C24H26N10O — CID 118031471

IUPAC4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5cnn(C6COC6)c5)n4)CC3)nc2)cc1
InChIInChI=1S/C24H26N10O/c1-2-4-18(5-3-1)10-19-11-25-23(26-12-19)32-6-8-33(9-7-32)24-28-17-27-22(31-24)30-20-13-29-34(14-20)21-15-35-16-21/h1-5,11-14,17,21H,6-10,15-16H2,(H,27,28,30,31)
InChIKeyGFJIZULVICYKBO-UHFFFAOYSA-N
MW470.54 g/mol
LogP2.09
Rot. Bonds7

About 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 118031471) has the molecular formula C24H26N10O and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine
PubChem CID118031471
Molecular FormulaC24H26N10O
Molecular Weight470.54 g/mol
Exact Mass470.23
IUPAC Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5cnn(C6COC6)c5)n4)CC3)nc2)cc1
InChIInChI=1S/C24H26N10O/c1-2-4-18(5-3-1)10-19-11-25-23(26-12-19)32-6-8-33(9-7-32)24-28-17-27-22(31-24)30-20-13-29-34(14-20)21-15-35-16-21/h1-5,11-14,17,21H,6-10,15-16H2,(H,27,28,30,31)
InChIKeyGFJIZULVICYKBO-UHFFFAOYSA-N
XLogP2.09
TPSA110.01 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 118031471) is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine is c1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5cnn(C6COC6)c5)n4)CC3)nc2)cc1.
What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
The InChIKey is GFJIZULVICYKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N10O/c1-2-4-18(5-3-1)10-19-11-25-23(26-12-19)32-6-8-33(9-7-32)24-28-17-27-22(31-24)30-20-13-29-34(14-20)21-15-35-16-21/h1-5,11-14,17,21H,6-10,15-16H2,(H,27,28,30,31).
What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine?
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 470.54 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118031471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).