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

C26H31N11 — CID 118031576

IUPAC4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@H]6CCCN6)c5)n4)CC3)nc2)cc1
InChIInChI=1S/C26H31N11/c1-2-5-20(6-3-1)13-21-14-28-25(29-15-21)35-9-11-36(12-10-35)26-31-19-30-24(34-26)33-23-16-32-37(18-23)17-22-7-4-8-27-22/h1-3,5-6,14-16,18-19,22,27H,4,7-13,17H2,(H,30,31,33,34)/t22-/m1/s1
InChIKeyGZJGILIRVZXFPB-JOCHJYFZSA-N
MW497.61 g/mol
LogP2.27
Rot. Bonds8

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

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (PubChem CID 118031576) has the molecular formula C26H31N11 and a molecular weight of 497.61 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
PubChem CID118031576
Molecular FormulaC26H31N11
Molecular Weight497.61 g/mol
Exact Mass497.28
IUPAC Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine
SMILESc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@H]6CCCN6)c5)n4)CC3)nc2)cc1
InChIInChI=1S/C26H31N11/c1-2-5-20(6-3-1)13-21-14-28-25(29-15-21)35-9-11-36(12-10-35)26-31-19-30-24(34-26)33-23-16-32-37(18-23)17-22-7-4-8-27-22/h1-3,5-6,14-16,18-19,22,27H,4,7-13,17H2,(H,30,31,33,34)/t22-/m1/s1
InChIKeyGZJGILIRVZXFPB-JOCHJYFZSA-N
XLogP2.27
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.61
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine (CID 118031576) is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2R)-pyrrolidin-2-yl]methyl]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-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is c1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5cnn(C[C@H]6CCCN6)c5)n4)CC3)nc2)cc1.
What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?
The InChIKey is GZJGILIRVZXFPB-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H31N11/c1-2-5-20(6-3-1)13-21-14-28-25(29-15-21)35-9-11-36(12-10-35)26-31-19-30-24(34-26)33-23-16-32-37(18-23)17-22-7-4-8-27-22/h1-3,5-6,14-16,18-19,22,27H,4,7-13,17H2,(H,30,31,33,34)/t22-/m1/s1.
What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine?
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine has a molecular weight of 497.61 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 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-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-4-yl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118031576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).