(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol

C27H30N8O3 — CID 118031524

IUPAC(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol
SMILESOC[C@H](O)COc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cc1
InChIInChI=1S/C27H30N8O3/c36-17-23(37)18-38-24-8-6-22(7-9-24)32-25-30-19-31-27(33-25)35-12-10-34(11-13-35)26-28-15-21(16-29-26)14-20-4-2-1-3-5-20/h1-9,15-16,19,23,36-37H,10-14,17-18H2,(H,30,31,32,33)/t23-/m0/s1
InChIKeyYRAVVEKQQQKUHV-QHCPKHFHSA-N
MW514.59 g/mol
LogP2.05
Rot. Bonds10

About (2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol

(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol (PubChem CID 118031524) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is (2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol
PubChem CID118031524
Molecular FormulaC27H30N8O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC Name(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol
SMILESOC[C@H](O)COc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cc1
InChIInChI=1S/C27H30N8O3/c36-17-23(37)18-38-24-8-6-22(7-9-24)32-25-30-19-31-27(33-25)35-12-10-34(11-13-35)26-28-15-21(16-29-26)14-20-4-2-1-3-5-20/h1-9,15-16,19,23,36-37H,10-14,17-18H2,(H,30,31,32,33)/t23-/m0/s1
InChIKeyYRAVVEKQQQKUHV-QHCPKHFHSA-N
XLogP2.05
TPSA132.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol (CID 118031524) is (2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol is OC[C@H](O)COc1ccc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cc1.
What is the InChIKey of (2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol?
The InChIKey is YRAVVEKQQQKUHV-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H30N8O3/c36-17-23(37)18-38-24-8-6-22(7-9-24)32-25-30-19-31-27(33-25)35-12-10-34(11-13-35)26-28-15-21(16-29-26)14-20-4-2-1-3-5-20/h1-9,15-16,19,23,36-37H,10-14,17-18H2,(H,30,31,32,33)/t23-/m0/s1.
What are the key properties of (2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol?
(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol has a molecular weight of 514.59 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenoxy]propane-1,2-diol is sourced from PubChem (CID 118031524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).