(2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine

C21H19FN10O2 — CID 176556476

IUPAC(2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine
SMILESFCCOC[C@@H](CNc1ncc(C#Cc2cnc(-c3cnco3)nc2)cn1)Nc1ncncn1
InChIInChI=1S/C21H19FN10O2/c22-3-4-33-11-17(32-21-30-12-24-13-31-21)9-29-20-27-7-16(8-28-20)2-1-15-5-25-19(26-6-15)18-10-23-14-34-18/h5-8,10,12-14,17H,3-4,9,11H2,(H,27,28,29)(H,24,30,31,32)/t17-/m1/s1
InChIKeyZRBWJTFLTHVRJV-QGZVFWFLSA-N
MW462.45 g/mol
LogP1.39
Rot. Bonds10

About (2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine

(2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine (PubChem CID 176556476) has the molecular formula C21H19FN10O2 and a molecular weight of 462.45 g/mol. Its IUPAC name is (2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine.

Molecular Properties

Compound Name(2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine
PubChem CID176556476
Molecular FormulaC21H19FN10O2
Molecular Weight462.45 g/mol
Exact Mass462.17
IUPAC Name(2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine
SMILESFCCOC[C@@H](CNc1ncc(C#Cc2cnc(-c3cnco3)nc2)cn1)Nc1ncncn1
InChIInChI=1S/C21H19FN10O2/c22-3-4-33-11-17(32-21-30-12-24-13-31-21)9-29-20-27-7-16(8-28-20)2-1-15-5-25-19(26-6-15)18-10-23-14-34-18/h5-8,10,12-14,17H,3-4,9,11H2,(H,27,28,29)(H,24,30,31,32)/t17-/m1/s1
InChIKeyZRBWJTFLTHVRJV-QGZVFWFLSA-N
XLogP1.39
TPSA149.55 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine?
The IUPAC name of (2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine (CID 176556476) is (2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine.
What is the SMILES notation for (2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine?
The canonical SMILES for (2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine is FCCOC[C@@H](CNc1ncc(C#Cc2cnc(-c3cnco3)nc2)cn1)Nc1ncncn1.
What is the InChIKey of (2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine?
The InChIKey is ZRBWJTFLTHVRJV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19FN10O2/c22-3-4-33-11-17(32-21-30-12-24-13-31-21)9-29-20-27-7-16(8-28-20)2-1-15-5-25-19(26-6-15)18-10-23-14-34-18/h5-8,10,12-14,17H,3-4,9,11H2,(H,27,28,29)(H,24,30,31,32)/t17-/m1/s1.
What are the key properties of (2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine?
(2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine has a molecular weight of 462.45 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(2-fluoroethoxy)-1-N-[5-[2-[2-(1,3-oxazol-5-yl)pyrimidin-5-yl]ethynyl]pyrimidin-2-yl]-2-N-(1,3,5-triazin-2-yl)propane-1,2-diamine is sourced from PubChem (CID 176556476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).