2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one

C19H14ClFN6O3 — CID 71061323

IUPAC2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one
SMILESO=c1[nH]cc(Cl)cc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1
InChIInChI=1S/C19H14ClFN6O3/c20-9-6-12(17(28)22-7-9)24-18-23-8-13-16(26-18)27(19(29)25-13)14-4-5-30-15-10(14)2-1-3-11(15)21/h1-3,6-8,14H,4-5H2,(H,22,28)(H,25,29)(H,23,24,26)/t14-/m1/s1
InChIKeyHVJIWBVMMZRJNS-CQSZACIVSA-N
MW428.81 g/mol
LogP2.72
Rot. Bonds3

About 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one

2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one (PubChem CID 71061323) has the molecular formula C19H14ClFN6O3 and a molecular weight of 428.81 g/mol. Its IUPAC name is 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one
PubChem CID71061323
Molecular FormulaC19H14ClFN6O3
Molecular Weight428.81 g/mol
Exact Mass428.08
IUPAC Name2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one
SMILESO=c1[nH]cc(Cl)cc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1
InChIInChI=1S/C19H14ClFN6O3/c20-9-6-12(17(28)22-7-9)24-18-23-8-13-16(26-18)27(19(29)25-13)14-4-5-30-15-10(14)2-1-3-11(15)21/h1-3,6-8,14H,4-5H2,(H,22,28)(H,25,29)(H,23,24,26)/t14-/m1/s1
InChIKeyHVJIWBVMMZRJNS-CQSZACIVSA-N
XLogP2.72
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.81
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one?
The IUPAC name of 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one (CID 71061323) is 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one.
What is the SMILES notation for 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one?
The canonical SMILES for 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one is O=c1[nH]cc(Cl)cc1Nc1ncc2[nH]c(=O)n([C@@H]3CCOc4c(F)cccc43)c2n1.
What is the InChIKey of 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one?
The InChIKey is HVJIWBVMMZRJNS-CQSZACIVSA-N. The full InChI is InChI=1S/C19H14ClFN6O3/c20-9-6-12(17(28)22-7-9)24-18-23-8-13-16(26-18)27(19(29)25-13)14-4-5-30-15-10(14)2-1-3-11(15)21/h1-3,6-8,14H,4-5H2,(H,22,28)(H,25,29)(H,23,24,26)/t14-/m1/s1.
What are the key properties of 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one?
2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one has a molecular weight of 428.81 g/mol, XLogP of 2.72, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-oxo-1H-pyridin-3-yl)amino]-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]-7H-purin-8-one is sourced from PubChem (CID 71061323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).