1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone

C21H20FN5O3 — CID 164813664

IUPAC1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone
SMILESCNc1nc(C#Cc2ccc(F)cc2)nc2c1ncn2[C@@H]1C[C@H](C(C)=O)C(O)[C@H]1O
InChIInChI=1S/C21H20FN5O3/c1-11(28)14-9-15(19(30)18(14)29)27-10-24-17-20(23-2)25-16(26-21(17)27)8-5-12-3-6-13(22)7-4-12/h3-4,6-7,10,14-15,18-19,29-30H,9H2,1-2H3,(H,23,25,26)/t14-,15-,18?,19+/m1/s1
InChIKeyQXXDWZWHFZRIJH-LSZGKNQESA-N
MW409.42 g/mol
LogP1.28
Rot. Bonds3

About 1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone

1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone (PubChem CID 164813664) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone
PubChem CID164813664
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone
SMILESCNc1nc(C#Cc2ccc(F)cc2)nc2c1ncn2[C@@H]1C[C@H](C(C)=O)C(O)[C@H]1O
InChIInChI=1S/C21H20FN5O3/c1-11(28)14-9-15(19(30)18(14)29)27-10-24-17-20(23-2)25-16(26-21(17)27)8-5-12-3-6-13(22)7-4-12/h3-4,6-7,10,14-15,18-19,29-30H,9H2,1-2H3,(H,23,25,26)/t14-,15-,18?,19+/m1/s1
InChIKeyQXXDWZWHFZRIJH-LSZGKNQESA-N
XLogP1.28
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.28
H-Bond Donors ≤ 53
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 1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone?
The IUPAC name of 1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone (CID 164813664) is 1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone.
What is the SMILES notation for 1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone?
The canonical SMILES for 1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone is CNc1nc(C#Cc2ccc(F)cc2)nc2c1ncn2[C@@H]1C[C@H](C(C)=O)C(O)[C@H]1O.
What is the InChIKey of 1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone?
The InChIKey is QXXDWZWHFZRIJH-LSZGKNQESA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-11(28)14-9-15(19(30)18(14)29)27-10-24-17-20(23-2)25-16(26-21(17)27)8-5-12-3-6-13(22)7-4-12/h3-4,6-7,10,14-15,18-19,29-30H,9H2,1-2H3,(H,23,25,26)/t14-,15-,18?,19+/m1/s1.
What are the key properties of 1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone?
1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone has a molecular weight of 409.42 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S,4R)-4-[2-[2-(4-fluorophenyl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]ethanone is sourced from PubChem (CID 164813664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).