4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine

C28H31N9O — CID 118034431

IUPAC4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine
SMILESc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5cccc(O[C@H]6CCNC6)c5)n4)CC3)nc2)cc1
InChIInChI=1S/C28H31N9O/c1-2-5-21(6-3-1)15-22-17-30-27(31-18-22)36-11-13-37(14-12-36)28-33-20-32-26(35-28)34-23-7-4-8-24(16-23)38-25-9-10-29-19-25/h1-8,16-18,20,25,29H,9-15,19H2,(H,32,33,34,35)/t25-/m0/s1
InChIKeySOXPMGLYBUYZTF-VWLOTQADSA-N
MW509.62 g/mol
LogP3.06
Rot. Bonds8

About 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine

4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine (PubChem CID 118034431) has the molecular formula C28H31N9O and a molecular weight of 509.62 g/mol. Its IUPAC name is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine
PubChem CID118034431
Molecular FormulaC28H31N9O
Molecular Weight509.62 g/mol
Exact Mass509.27
IUPAC Name4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine
SMILESc1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5cccc(O[C@H]6CCNC6)c5)n4)CC3)nc2)cc1
InChIInChI=1S/C28H31N9O/c1-2-5-21(6-3-1)15-22-17-30-27(31-18-22)36-11-13-37(14-12-36)28-33-20-32-26(35-28)34-23-7-4-8-24(16-23)38-25-9-10-29-19-25/h1-8,16-18,20,25,29H,9-15,19H2,(H,32,33,34,35)/t25-/m0/s1
InChIKeySOXPMGLYBUYZTF-VWLOTQADSA-N
XLogP3.06
TPSA104.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.62
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine (CID 118034431) is 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine is c1ccc(Cc2cnc(N3CCN(c4ncnc(Nc5cccc(O[C@H]6CCNC6)c5)n4)CC3)nc2)cc1.
What is the InChIKey of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine?
The InChIKey is SOXPMGLYBUYZTF-VWLOTQADSA-N. The full InChI is InChI=1S/C28H31N9O/c1-2-5-21(6-3-1)15-22-17-30-27(31-18-22)36-11-13-37(14-12-36)28-33-20-32-26(35-28)34-23-7-4-8-24(16-23)38-25-9-10-29-19-25/h1-8,16-18,20,25,29H,9-15,19H2,(H,32,33,34,35)/t25-/m0/s1.
What are the key properties of 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine?
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine has a molecular weight of 509.62 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 118034431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).