3-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C19H16FN5O2 — CID 147007484

IUPAC3-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(C#Cc2ccc(F)c(-c3c[nH]c4cnc(N)nc34)c2)C1=O
InChIInChI=1S/C19H16FN5O2/c1-25-7-6-19(27,17(25)26)5-4-11-2-3-14(20)12(8-11)13-9-22-15-10-23-18(21)24-16(13)15/h2-3,8-10,22,27H,6-7H2,1H3,(H2,21,23,24)
InChIKeyATFWGQFFMCUIIP-UHFFFAOYSA-N
MW365.37 g/mol
LogP1.29
Rot. Bonds1

About 3-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

3-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 147007484) has the molecular formula C19H16FN5O2 and a molecular weight of 365.37 g/mol. Its IUPAC name is 3-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID147007484
Molecular FormulaC19H16FN5O2
Molecular Weight365.37 g/mol
Exact Mass365.13
IUPAC Name3-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CCC(O)(C#Cc2ccc(F)c(-c3c[nH]c4cnc(N)nc34)c2)C1=O
InChIInChI=1S/C19H16FN5O2/c1-25-7-6-19(27,17(25)26)5-4-11-2-3-14(20)12(8-11)13-9-22-15-10-23-18(21)24-16(13)15/h2-3,8-10,22,27H,6-7H2,1H3,(H2,21,23,24)
InChIKeyATFWGQFFMCUIIP-UHFFFAOYSA-N
XLogP1.29
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 147007484) is 3-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CCC(O)(C#Cc2ccc(F)c(-c3c[nH]c4cnc(N)nc34)c2)C1=O.
What is the InChIKey of 3-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is ATFWGQFFMCUIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN5O2/c1-25-7-6-19(27,17(25)26)5-4-11-2-3-14(20)12(8-11)13-9-22-15-10-23-18(21)24-16(13)15/h2-3,8-10,22,27H,6-7H2,1H3,(H2,21,23,24).
What are the key properties of 3-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
3-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 365.37 g/mol, XLogP of 1.29, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(2-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-4-fluorophenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 147007484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).