2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol

C18H23N7O — CID 50973235

IUPAC2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol
SMILESNc1nc(NCCO)cc(N2CCCC(c3nc4ccccc4[nH]3)C2)n1
InChIInChI=1S/C18H23N7O/c19-18-23-15(20-7-9-26)10-16(24-18)25-8-3-4-12(11-25)17-21-13-5-1-2-6-14(13)22-17/h1-2,5-6,10,12,26H,3-4,7-9,11H2,(H,21,22)(H3,19,20,23,24)
InChIKeyJOJJGCBXJKJTSE-UHFFFAOYSA-N
MW353.43 g/mol
LogP1.72
Rot. Bonds5

About 2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol

2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol (PubChem CID 50973235) has the molecular formula C18H23N7O and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol
PubChem CID50973235
Molecular FormulaC18H23N7O
Molecular Weight353.43 g/mol
Exact Mass353.20
IUPAC Name2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol
SMILESNc1nc(NCCO)cc(N2CCCC(c3nc4ccccc4[nH]3)C2)n1
InChIInChI=1S/C18H23N7O/c19-18-23-15(20-7-9-26)10-16(24-18)25-8-3-4-12(11-25)17-21-13-5-1-2-6-14(13)22-17/h1-2,5-6,10,12,26H,3-4,7-9,11H2,(H,21,22)(H3,19,20,23,24)
InChIKeyJOJJGCBXJKJTSE-UHFFFAOYSA-N
XLogP1.72
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol (CID 50973235) is 2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol is Nc1nc(NCCO)cc(N2CCCC(c3nc4ccccc4[nH]3)C2)n1.
What is the InChIKey of 2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol?
The InChIKey is JOJJGCBXJKJTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O/c19-18-23-15(20-7-9-26)10-16(24-18)25-8-3-4-12(11-25)17-21-13-5-1-2-6-14(13)22-17/h1-2,5-6,10,12,26H,3-4,7-9,11H2,(H,21,22)(H3,19,20,23,24).
What are the key properties of 2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol?
2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol has a molecular weight of 353.43 g/mol, XLogP of 1.72, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-6-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 50973235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).