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

C17H21N5O3 — CID 148534921

IUPAC2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol
SMILESC#Cc1cc(Oc2cnc(NC(CO)CO)nc2N)c(C(C)C)cn1
InChIInChI=1S/C17H21N5O3/c1-4-11-5-14(13(6-19-11)10(2)3)25-15-7-20-17(22-16(15)18)21-12(8-23)9-24/h1,5-7,10,12,23-24H,8-9H2,2-3H3,(H3,18,20,21,22)
InChIKeyMQZWDJDIDPZYBO-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.12
Rot. Bonds7

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

2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol (PubChem CID 148534921) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol
PubChem CID148534921
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol
SMILESC#Cc1cc(Oc2cnc(NC(CO)CO)nc2N)c(C(C)C)cn1
InChIInChI=1S/C17H21N5O3/c1-4-11-5-14(13(6-19-11)10(2)3)25-15-7-20-17(22-16(15)18)21-12(8-23)9-24/h1,5-7,10,12,23-24H,8-9H2,2-3H3,(H3,18,20,21,22)
InChIKeyMQZWDJDIDPZYBO-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'}

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

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Related Compounds

(3-Ethoxy-5-pyrimidin-5-yl-pyridin-2-yl)-(6-methyl-pyridin-2-yl)-amine
CID 44404946
1-[5-(1-Hydroxypropan-2-yl)-4-[(5-methyl-3-pyridinyl)oxy]-2-pyridinyl]-3-methylurea
CID 151355906
2-N-[4-methoxy-6-(oxan-4-yl)-3-pyridinyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 71460831
4-Methoxy-6-[2-[5-(3-pyridin-3-yloxyprop-1-ynyl)-2-pyridinyl]ethynyl]pyrimidin-2-amine
CID 118723235
(2S)-2-[[6-(5-methoxy-3-pyridinyl)pyrazin-2-yl]amino]-3-methylbutan-1-ol
CID 58617116
US12448365, Example 36
CID 156376680
2-[[2-Methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]oxy]ethanol
CID 118248997
N-[4-(5-cyclopentyloxy-6-methyl-3-pyridinyl)-2-pyridinyl]-2-methylpyrimidin-4-amine
CID 118249299
2-methyl-N-[4-(6-methyl-5-propan-2-yloxy-3-pyridinyl)-2-pyridinyl]pyrimidin-4-amine
CID 118249366
N-[4-(5-ethoxy-6-methyl-3-pyridinyl)-2-pyridinyl]-2-methylpyrimidin-4-amine
CID 118249439
4-(Hydroxymethyl)-1-{5-methyl-6-[(2-methylpyridin-3-YL)oxy]pyrimidin-4-YL}piperidin-4-OL
CID 56743986
6-(Methoxymethyl)-N-({2-[(6-methylpyridin-3-YL)oxy]pyridin-3-YL}methyl)pyrimidin-4-amine
CID 56752997

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]propane-1,3-diol?
The IUPAC name of 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol (CID 148534921) is 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol.
What is the SMILES notation for 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol?
The canonical SMILES for 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol is C#Cc1cc(Oc2cnc(NC(CO)CO)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]propane-1,3-diol?
The InChIKey is MQZWDJDIDPZYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-4-11-5-14(13(6-19-11)10(2)3)25-15-7-20-17(22-16(15)18)21-12(8-23)9-24/h1,5-7,10,12,23-24H,8-9H2,2-3H3,(H3,18,20,21,22).
What are the key properties of 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol?
2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-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 2-[[4-amino-5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)oxy]pyrimidin-2-yl]amino]propane-1,3-diol is sourced from PubChem (CID 148534921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).