2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one

C23H22FN5O3 — CID 44565032

IUPAC2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3OC)c3cnc(NC4CC4)nc32)c1
InChIInChI=1S/C23H22FN5O3/c1-31-16-6-3-5-15(11-16)29-21-19(12-25-22(27-21)26-14-9-10-14)28(23(29)30)13-17-18(24)7-4-8-20(17)32-2/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,26,27)
InChIKeyQCPZDWSHEPNHDV-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.36
Rot. Bonds7

About 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one

2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one (PubChem CID 44565032) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one.

Molecular Properties

Compound Name2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one
PubChem CID44565032
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one
SMILESCOc1cccc(-n2c(=O)n(Cc3c(F)cccc3OC)c3cnc(NC4CC4)nc32)c1
InChIInChI=1S/C23H22FN5O3/c1-31-16-6-3-5-15(11-16)29-21-19(12-25-22(27-21)26-14-9-10-14)28(23(29)30)13-17-18(24)7-4-8-20(17)32-2/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,26,27)
InChIKeyQCPZDWSHEPNHDV-UHFFFAOYSA-N
XLogP3.36
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-Methoxy-2-methyl-phenyl)amino]-7-methyl-9-(4-oxidanylcyclohexyl)purin-8-one
CID 145714280
2,4-Disubstituted Pyrimidine 2f
CID 5329419
2,4-Disubstituted Pyrimidine 2h
CID 5329421
Imidazo[1,2-c]pyrimidine-8-carboxamide, 10i
CID 25138159
N-[3-[4-[3-(ethoxymethyl)-5-(4-fluorophenyl)triazol-4-yl]pyrimidin-2-yl]oxyphenyl]acetamide
CID 9803699
1-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(4-methoxyphenyl)-3-[(2-methoxyphenyl)methyl]urea
CID 11597901
(5-(3-Fluorophenyl)-2-(2-methoxyphenyl)-7-methylimidazo[1,2-a]pyrimidin-6-yl)methanamine
CID 11639131
2-Butylamino-8-hydroxy-9-(6-methoxy-3-pyridylmethyl)adenine
CID 11695850
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(pyridin-3-ylmethylamino)-7H-purin-8(9H)-one
CID 16036826
2-(cyclopropylamino)-7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-7H-purin-8(9H)-one
CID 16064248
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-morpholinoethylamino)-7H-purin-8(9H)-one
CID 16064250
2-(cyclopropylamino)-9-(3,5-dimethoxyphenyl)-7-(2-methoxybenzyl)-7H-purin-8(9H)-one
CID 16064568

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
The IUPAC name of 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one (CID 44565032) is 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one.
What is the SMILES notation for 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
The canonical SMILES for 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one is COc1cccc(-n2c(=O)n(Cc3c(F)cccc3OC)c3cnc(NC4CC4)nc32)c1.
What is the InChIKey of 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
The InChIKey is QCPZDWSHEPNHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-31-16-6-3-5-15(11-16)29-21-19(12-25-22(27-21)26-14-9-10-14)28(23(29)30)13-17-18(24)7-4-8-20(17)32-2/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,26,27).
What are the key properties of 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one?
2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one has a molecular weight of 435.46 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-(3-methoxyphenyl)purin-8-one is sourced from PubChem (CID 44565032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).