2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol

C16H19N5O2 — CID 155124149

IUPAC2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol
SMILESC#Cc1cc(Oc2cnc(NCCO)nc2N)c(C(C)C)cn1
InChIInChI=1S/C16H19N5O2/c1-4-11-7-13(12(8-19-11)10(2)3)23-14-9-20-16(18-5-6-22)21-15(14)17/h1,7-10,22H,5-6H2,2-3H3,(H3,17,18,20,21)
InChIKeyZXIDAHPYCRJDPU-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.75
Rot. Bonds6

About 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol

2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol (PubChem CID 155124149) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol
PubChem CID155124149
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol
SMILESC#Cc1cc(Oc2cnc(NCCO)nc2N)c(C(C)C)cn1
InChIInChI=1S/C16H19N5O2/c1-4-11-7-13(12(8-19-11)10(2)3)23-14-9-20-16(18-5-6-22)21-15(14)17/h1,7-10,22H,5-6H2,2-3H3,(H3,17,18,20,21)
InChIKeyZXIDAHPYCRJDPU-UHFFFAOYSA-N
XLogP1.75
TPSA106.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol (CID 155124149) is 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol is C#Cc1cc(Oc2cnc(NCCO)nc2N)c(C(C)C)cn1.
What is the InChIKey of 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol?
The InChIKey is ZXIDAHPYCRJDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-4-11-7-13(12(8-19-11)10(2)3)23-14-9-20-16(18-5-6-22)21-15(14)17/h1,7-10,22H,5-6H2,2-3H3,(H3,17,18,20,21).
What are the key properties of 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol?
2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol has a molecular weight of 313.36 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]ethanol is sourced from PubChem (CID 155124149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).