6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one

C20H14ClN5O3 — CID 155811641

IUPAC6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one
SMILESO=c1cc(Cn2cnc3c(NCc4ccco4)ncnc32)c2cc(Cl)ccc2o1
InChIInChI=1S/C20H14ClN5O3/c21-13-3-4-16-15(7-13)12(6-17(27)29-16)9-26-11-25-18-19(23-10-24-20(18)26)22-8-14-2-1-5-28-14/h1-7,10-11H,8-9H2,(H,22,23,24)
InChIKeyBFBJDDBKQKEMBY-UHFFFAOYSA-N
MW407.82 g/mol
LogP3.84
Rot. Bonds5

About 6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one

6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one (PubChem CID 155811641) has the molecular formula C20H14ClN5O3 and a molecular weight of 407.82 g/mol. Its IUPAC name is 6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one
PubChem CID155811641
Molecular FormulaC20H14ClN5O3
Molecular Weight407.82 g/mol
Exact Mass407.08
IUPAC Name6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one
SMILESO=c1cc(Cn2cnc3c(NCc4ccco4)ncnc32)c2cc(Cl)ccc2o1
InChIInChI=1S/C20H14ClN5O3/c21-13-3-4-16-15(7-13)12(6-17(27)29-16)9-26-11-25-18-19(23-10-24-20(18)26)22-8-14-2-1-5-28-14/h1-7,10-11H,8-9H2,(H,22,23,24)
InChIKeyBFBJDDBKQKEMBY-UHFFFAOYSA-N
XLogP3.84
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.82
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9-(4-chlorobutyl)-N-(furan-2-ylmethyl)purin-6-amine
CID 53237481
9-(4-bromobutyl)-N-(furan-2-ylmethyl)purin-6-amine
CID 53237267
4-[6-(furan-2-ylmethylamino)purin-9-yl]butanoic acid
CID 53237483
N-(furan-2-ylmethyl)-9-prop-1-en-2-ylpurin-6-amine
CID 142335220
4-N-(5-chloro-2-methoxyphenyl)-6-N-(furan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 22546010
(2R,3R,4R,5S)-2-[6-(furan-2-ylmethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604676
6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 22528665
6-N-[(2-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)pyrimidine-4,5,6-triamine
CID 19146169
2-(2,4-dichlorophenoxy)acetic acid;N-(furan-2-ylmethyl)-7H-purin-6-amine
CID 67759594
N-(furan-2-ylmethyl)-1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110431893
6-chloro-N-(furan-2-ylmethyl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25178345
3-(3-chlorophenyl)-N-(furan-2-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
CID 46359364

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one?
The IUPAC name of 6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one (CID 155811641) is 6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one?
The canonical SMILES for 6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one is O=c1cc(Cn2cnc3c(NCc4ccco4)ncnc32)c2cc(Cl)ccc2o1.
What is the InChIKey of 6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one?
The InChIKey is BFBJDDBKQKEMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O3/c21-13-3-4-16-15(7-13)12(6-17(27)29-16)9-26-11-25-18-19(23-10-24-20(18)26)22-8-14-2-1-5-28-14/h1-7,10-11H,8-9H2,(H,22,23,24).
What are the key properties of 6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one?
6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one has a molecular weight of 407.82 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[6-(furan-2-ylmethylamino)purin-9-yl]methyl]chromen-2-one is sourced from PubChem (CID 155811641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).