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

C24H28N10O2 — CID 118031411

IUPAC(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propane-1,2-diol
SMILESOC[C@@H](O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cn1
InChIInChI=1S/C24H28N10O2/c35-16-21(36)15-34-14-20(13-29-34)30-22-27-17-28-24(31-22)33-8-6-32(7-9-33)23-25-11-19(12-26-23)10-18-4-2-1-3-5-18/h1-5,11-14,17,21,35-36H,6-10,15-16H2,(H,27,28,30,31)/t21-/m0/s1
InChIKeyDNLOEGXVCVQEHV-NRFANRHFSA-N
MW488.56 g/mol
LogP0.87
Rot. Bonds9

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

(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propane-1,2-diol (PubChem CID 118031411) has the molecular formula C24H28N10O2 and a molecular weight of 488.56 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]pyrazol-1-yl]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]pyrazol-1-yl]propane-1,2-diol
PubChem CID118031411
Molecular FormulaC24H28N10O2
Molecular Weight488.56 g/mol
Exact Mass488.24
IUPAC Name(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propane-1,2-diol
SMILESOC[C@@H](O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cn1
InChIInChI=1S/C24H28N10O2/c35-16-21(36)15-34-14-20(13-29-34)30-22-27-17-28-24(31-22)33-8-6-32(7-9-33)23-25-11-19(12-26-23)10-18-4-2-1-3-5-18/h1-5,11-14,17,21,35-36H,6-10,15-16H2,(H,27,28,30,31)/t21-/m0/s1
InChIKeyDNLOEGXVCVQEHV-NRFANRHFSA-N
XLogP0.87
TPSA141.24 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.56
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]pyrazol-1-yl]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]pyrazol-1-yl]propane-1,2-diol (CID 118031411) is (2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]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]pyrazol-1-yl]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]pyrazol-1-yl]propane-1,2-diol is OC[C@@H](O)Cn1cc(Nc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)n2)cn1.
What is the InChIKey of (2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propane-1,2-diol?
The InChIKey is DNLOEGXVCVQEHV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H28N10O2/c35-16-21(36)15-34-14-20(13-29-34)30-22-27-17-28-24(31-22)33-8-6-32(7-9-33)23-25-11-19(12-26-23)10-18-4-2-1-3-5-18/h1-5,11-14,17,21,35-36H,6-10,15-16H2,(H,27,28,30,31)/t21-/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]pyrazol-1-yl]propane-1,2-diol?
(2S)-3-[4-[[4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 488.56 g/mol, XLogP of 0.87, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 118031411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).