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

C20H22FN5O3 — CID 143429507

IUPAC2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-[(E)-3-methoxyprop-2-enyl]purin-8-one
SMILESCO/C=C/Cn1c(=O)n(Cc2c(F)cccc2OC)c2cnc(NC3CC3)nc21
InChIInChI=1S/C20H22FN5O3/c1-28-10-4-9-25-18-16(11-22-19(24-18)23-13-7-8-13)26(20(25)27)12-14-15(21)5-3-6-17(14)29-2/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,22,23,24)/b10-4+
InChIKeyQLKFQHSXQHKJMU-ONNFQVAWSA-N
MW399.43 g/mol
LogP2.52
Rot. Bonds8

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

2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-[(E)-3-methoxyprop-2-enyl]purin-8-one (PubChem CID 143429507) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-[(E)-3-methoxyprop-2-enyl]purin-8-one.

Molecular Properties

Compound Name2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-[(E)-3-methoxyprop-2-enyl]purin-8-one
PubChem CID143429507
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-[(E)-3-methoxyprop-2-enyl]purin-8-one
SMILESCO/C=C/Cn1c(=O)n(Cc2c(F)cccc2OC)c2cnc(NC3CC3)nc21
InChIInChI=1S/C20H22FN5O3/c1-28-10-4-9-25-18-16(11-22-19(24-18)23-13-7-8-13)26(20(25)27)12-14-15(21)5-3-6-17(14)29-2/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,22,23,24)/b10-4+
InChIKeyQLKFQHSXQHKJMU-ONNFQVAWSA-N
XLogP2.52
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one
CID 89372238
6-[(2-fluorophenyl)methyl]-2-[(4-hydroxycyclohexyl)amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 158916337
N-cyclopropyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 86279715
4-chloro-N-cyclopropyl-5-methoxypyrimidin-2-amine
CID 66569539
1-[(4-methoxyphenyl)methyl]-3-[6-[[(1S,3S)-3-[(6-methyl-1,2,4-triazin-3-yl)amino]cyclopentyl]amino]-3-pyridinyl]imidazo[4,5-b]pyridin-2-one
CID 177336356
2,3-difluoro-N-[4-[(4-methoxy-5-methylpyrimidin-2-yl)amino]cyclohexyl]benzamide
CID 141176337
[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]urea
CID 118272184
9-(3-aminophenyl)-7-(cyclopropylmethyl)-2-[(6-methoxy-3-pyridinyl)amino]purin-8-one
CID 141359603
5-fluoro-4-methoxy-N-[1-(2-phenylethyl)piperidin-4-yl]pyrimidin-2-amine
CID 137342628
6-(2-fluorophenoxy)-8-methyl-2-methylperoxysulfanylpyrido[2,3-d]pyrimidin-7-one;6-(2-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 159882081
6-(3-fluorophenoxy)-8-methyl-2-(oxan-4-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 23434573
4-(bromomethyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-one
CID 168504265

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-[(E)-3-methoxyprop-2-enyl]purin-8-one?
The IUPAC name of 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-[(E)-3-methoxyprop-2-enyl]purin-8-one (CID 143429507) is 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-[(E)-3-methoxyprop-2-enyl]purin-8-one.
What is the SMILES notation for 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-[(E)-3-methoxyprop-2-enyl]purin-8-one?
The canonical SMILES for 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-[(E)-3-methoxyprop-2-enyl]purin-8-one is CO/C=C/Cn1c(=O)n(Cc2c(F)cccc2OC)c2cnc(NC3CC3)nc21.
What is the InChIKey of 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-[(E)-3-methoxyprop-2-enyl]purin-8-one?
The InChIKey is QLKFQHSXQHKJMU-ONNFQVAWSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-28-10-4-9-25-18-16(11-22-19(24-18)23-13-7-8-13)26(20(25)27)12-14-15(21)5-3-6-17(14)29-2/h3-6,10-11,13H,7-9,12H2,1-2H3,(H,22,23,24)/b10-4+.
What are the key properties of 2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-[(E)-3-methoxyprop-2-enyl]purin-8-one?
2-(cyclopropylamino)-7-[(2-fluoro-6-methoxyphenyl)methyl]-9-[(E)-3-methoxyprop-2-enyl]purin-8-one has a molecular weight of 399.43 g/mol, XLogP of 2.52, 8 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-[(E)-3-methoxyprop-2-enyl]purin-8-one is sourced from PubChem (CID 143429507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).