3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol

C17H21N5O3 — CID 155124160

IUPAC3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol
SMILESC#Cc1cc(Oc2cnc(NCC(O)CO)nc2N)c(C(C)C)cn1
InChIInChI=1S/C17H21N5O3/c1-4-11-5-14(13(7-19-11)10(2)3)25-15-8-21-17(22-16(15)18)20-6-12(24)9-23/h1,5,7-8,10,12,23-24H,6,9H2,2-3H3,(H3,18,20,21,22)
InChIKeyPZTYGEXXYPKZJJ-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.12
Rot. Bonds7

About 3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol

3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol (PubChem CID 155124160) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol
PubChem CID155124160
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol
SMILESC#Cc1cc(Oc2cnc(NCC(O)CO)nc2N)c(C(C)C)cn1
InChIInChI=1S/C17H21N5O3/c1-4-11-5-14(13(7-19-11)10(2)3)25-15-8-21-17(22-16(15)18)20-6-12(24)9-23/h1,5,7-8,10,12,23-24H,6,9H2,2-3H3,(H3,18,20,21,22)
InChIKeyPZTYGEXXYPKZJJ-UHFFFAOYSA-N
XLogP1.12
TPSA126.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol (CID 155124160) is 3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol is C#Cc1cc(Oc2cnc(NCC(O)CO)nc2N)c(C(C)C)cn1.
What is the InChIKey of 3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol?
The InChIKey is PZTYGEXXYPKZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-4-11-5-14(13(7-19-11)10(2)3)25-15-8-21-17(22-16(15)18)20-6-12(24)9-23/h1,5,7-8,10,12,23-24H,6,9H2,2-3H3,(H3,18,20,21,22).
What are the key properties of 3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol?
3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol has a molecular weight of 343.39 g/mol, XLogP of 1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 155124160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).