2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol

C17H20N6O — CID 50966599

IUPAC2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol
SMILESNc1nc(NCCO)cc(N2CCc3c([nH]c4ccccc34)C2)n1
InChIInChI=1S/C17H20N6O/c18-17-21-15(19-6-8-24)9-16(22-17)23-7-5-12-11-3-1-2-4-13(11)20-14(12)10-23/h1-4,9,20,24H,5-8,10H2,(H3,18,19,21,22)
InChIKeyMRGPAEWJUDNBAO-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.51
Rot. Bonds4

About 2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol

2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol (PubChem CID 50966599) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol
PubChem CID50966599
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol
SMILESNc1nc(NCCO)cc(N2CCc3c([nH]c4ccccc34)C2)n1
InChIInChI=1S/C17H20N6O/c18-17-21-15(19-6-8-24)9-16(22-17)23-7-5-12-11-3-1-2-4-13(11)20-14(12)10-23/h1-4,9,20,24H,5-8,10H2,(H3,18,19,21,22)
InChIKeyMRGPAEWJUDNBAO-UHFFFAOYSA-N
XLogP1.51
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol (CID 50966599) is 2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol is Nc1nc(NCCO)cc(N2CCc3c([nH]c4ccccc34)C2)n1.
What is the InChIKey of 2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol?
The InChIKey is MRGPAEWJUDNBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c18-17-21-15(19-6-8-24)9-16(22-17)23-7-5-12-11-3-1-2-4-13(11)20-14(12)10-23/h1-4,9,20,24H,5-8,10H2,(H3,18,19,21,22).
What are the key properties of 2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol?
2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol has a molecular weight of 324.39 g/mol, XLogP of 1.51, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-6-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 50966599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).