2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one

C24H19N5O2S — CID 3233141

IUPAC2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCOc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(Cc3cccs3)c2=O)cc1
InChIInChI=1S/C24H19N5O2S/c1-31-18-11-9-16(10-12-18)21-23(30)29(15-19-8-5-13-32-19)22-20(27-21)14-25-24(28-22)26-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,25,26,28)
InChIKeyQJYYAGSJAMRSBB-UHFFFAOYSA-N
MW441.52 g/mol
LogP4.72
Rot. Bonds6

About 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one

2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one (PubChem CID 3233141) has the molecular formula C24H19N5O2S and a molecular weight of 441.52 g/mol. Its IUPAC name is 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one.

Molecular Properties

Compound Name2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
PubChem CID3233141
Molecular FormulaC24H19N5O2S
Molecular Weight441.52 g/mol
Exact Mass441.13
IUPAC Name2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one
SMILESCOc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(Cc3cccs3)c2=O)cc1
InChIInChI=1S/C24H19N5O2S/c1-31-18-11-9-16(10-12-18)21-23(30)29(15-19-8-5-13-32-19)22-20(27-21)14-25-24(28-22)26-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,25,26,28)
InChIKeyQJYYAGSJAMRSBB-UHFFFAOYSA-N
XLogP4.72
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Pyrido[2,3-d]pyrimidin-7-one deriv. 29
CID 5328642
2-(4-methoxyphenyl)-N-[2-pyridin-2-yl-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]acetamide
CID 44454941
(2S)-2-[[2-(diethylamino)-5-[ethyl(thiophene-3-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16122692
(2S)-2-[[2-(diethylamino)-5-[ethyl(thiophene-2-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16122706
N-(2-(2-(3,4-dichlorobenzylamino)-6-(4-methoxyphenyl)-7-oxopteridin-8(7H)-yl)ethyl)thiophene-3-carboxamide
CID 25094198
7-(2,6-difluorobenzyl)-9-(3-methoxyphenyl)-2-(2-(thiophen-2-yl)ethylamino)-7H-purin-8(9H)-one
CID 44157013
2-(3-methoxyphenyl)-N-(4-pyrimidin-4-ylthiophen-2-yl)acetamide
CID 60097359
6-(4-Methoxyphenyl)-8-methyl-2-(3-methylsulfonylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 135382567
3-(5-ethylthiophen-2-yl)-2-[5-(4-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-1H-pyrrolo[3,4-b]quinolin-9-one
CID 141492992
N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide
CID 166625821
N-[6-[(4-methoxybenzoyl)amino]pyridin-3-yl]thiophene-2-carboxamide
CID 1452920
N''-[2-keto-2-(p-anisylamino)ethyl]-N-(2-pyridyl)-N''-(2-thenyl)succinamide
CID 3204877

Frequently Asked Questions

What is the IUPAC name of 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The IUPAC name of 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one (CID 3233141) is 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one.
What is the SMILES notation for 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The canonical SMILES for 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one is COc1ccc(-c2nc3cnc(Nc4ccccc4)nc3n(Cc3cccs3)c2=O)cc1.
What is the InChIKey of 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
The InChIKey is QJYYAGSJAMRSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O2S/c1-31-18-11-9-16(10-12-18)21-23(30)29(15-19-8-5-13-32-19)22-20(27-21)14-25-24(28-22)26-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,25,26,28).
What are the key properties of 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one?
2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one has a molecular weight of 441.52 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-6-(4-methoxyphenyl)-8-(thiophen-2-ylmethyl)pteridin-7-one is sourced from PubChem (CID 3233141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).