3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol

C26H37N9O2 — CID 167413269

IUPAC3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNc2nc(NC3CCN(Cc4ccccc4)CC3)cc(N3CCOCC3)n2)nn1
InChIInChI=1S/C26H37N9O2/c36-14-4-9-35-20-23(31-32-35)18-27-26-29-24(17-25(30-26)34-12-15-37-16-13-34)28-22-7-10-33(11-8-22)19-21-5-2-1-3-6-21/h1-3,5-6,17,20,22,36H,4,7-16,18-19H2,(H2,27,28,29,30)
InChIKeyWBGXXWNYYGTPOC-UHFFFAOYSA-N
MW507.64 g/mol
LogP1.98
Rot. Bonds11

About 3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol

3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol (PubChem CID 167413269) has the molecular formula C26H37N9O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol
PubChem CID167413269
Molecular FormulaC26H37N9O2
Molecular Weight507.64 g/mol
Exact Mass507.31
IUPAC Name3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol
SMILESOCCCn1cc(CNc2nc(NC3CCN(Cc4ccccc4)CC3)cc(N3CCOCC3)n2)nn1
InChIInChI=1S/C26H37N9O2/c36-14-4-9-35-20-23(31-32-35)18-27-26-29-24(17-25(30-26)34-12-15-37-16-13-34)28-22-7-10-33(11-8-22)19-21-5-2-1-3-6-21/h1-3,5-6,17,20,22,36H,4,7-16,18-19H2,(H2,27,28,29,30)
InChIKeyWBGXXWNYYGTPOC-UHFFFAOYSA-N
XLogP1.98
TPSA116.49 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol?
The IUPAC name of 3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol (CID 167413269) is 3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol?
The canonical SMILES for 3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol is OCCCn1cc(CNc2nc(NC3CCN(Cc4ccccc4)CC3)cc(N3CCOCC3)n2)nn1.
What is the InChIKey of 3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol?
The InChIKey is WBGXXWNYYGTPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N9O2/c36-14-4-9-35-20-23(31-32-35)18-27-26-29-24(17-25(30-26)34-12-15-37-16-13-34)28-22-7-10-33(11-8-22)19-21-5-2-1-3-6-21/h1-3,5-6,17,20,22,36H,4,7-16,18-19H2,(H2,27,28,29,30).
What are the key properties of 3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol?
3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol has a molecular weight of 507.64 g/mol, XLogP of 1.98, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[4-[(1-benzylpiperidin-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]amino]methyl]triazol-1-yl]propan-1-ol is sourced from PubChem (CID 167413269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).