8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane

C26H27N5O2 — CID 158797544

IUPAC8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane
SMILESC.CC1C(=O)N(C)c2cnc(N3C(=O)c4ccccc4C3c3ccccc3)nc2N1C1CC1
InChIInChI=1S/C25H23N5O2.CH4/c1-15-23(31)28(2)20-14-26-25(27-22(20)29(15)17-12-13-17)30-21(16-8-4-3-5-9-16)18-10-6-7-11-19(18)24(30)32;/h3-11,14-15,17,21H,12-13H2,1-2H3;1H4
InChIKeyITAXSEBPPYWRHO-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.20
Rot. Bonds3

About 8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane

8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane (PubChem CID 158797544) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane.

Molecular Properties

Compound Name8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane
PubChem CID158797544
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane
SMILESC.CC1C(=O)N(C)c2cnc(N3C(=O)c4ccccc4C3c3ccccc3)nc2N1C1CC1
InChIInChI=1S/C25H23N5O2.CH4/c1-15-23(31)28(2)20-14-26-25(27-22(20)29(15)17-12-13-17)30-21(16-8-4-3-5-9-16)18-10-6-7-11-19(18)24(30)32;/h3-11,14-15,17,21H,12-13H2,1-2H3;1H4
InChIKeyITAXSEBPPYWRHO-UHFFFAOYSA-N
XLogP4.20
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane with MolForge

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Related Compounds

8-cyclopropyl-5,7-dimethyl-2-[3-oxo-1-[4-(trifluoromethyl)phenyl]-1H-isoindol-2-yl]-7H-pteridin-6-one;methane
CID 159374229
(7R)-8-cyclopropyl-2-(5-fluoro-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-5,7-dimethyl-7H-pteridin-6-one
CID 155385071
4-cyclopropyl-1-(fluoromethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 139404681
4-cyclopropyl-1-(2,2-difluoroethyl)-3-methyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 155657861
4-cyclopropyl-1,3-dimethyl-6-(4-methylsulfonyl-3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)-3H-pyrido[2,3-b]pyrazin-2-one
CID 155657858
1,3-dimethyl-6-(3-oxo-1-pyridin-3-yl-1H-isoindol-2-yl)pyrido[2,3-b][1,4]oxazin-2-one
CID 155385073
(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-[2-(2-oxo-1-pyridinyl)imidazol-1-yl]-7H-pteridin-6-one
CID 58405488
4-cyclopropyl-6-[1-(4-fluorophenyl)-3-oxo-6,7-dihydro-1H-isoindol-2-yl]-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
CID 155394842
(3R)-6-chloro-4-cyclopentyl-1,3-dimethyl-3H-pyrido[2,3-b]pyrazin-2-one
CID 121412212
4-[(8-cyclohexyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl)amino]-3-methoxybenzoic acid
CID 20761845
(7R)-7-ethyl-5-methyl-8-(oxetan-3-yl)-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one
CID 58405849
5-[[(7R)-8-cyclopentyl-5,7-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-4-methoxypyridine-2-carboxylic acid
CID 178015512

Frequently Asked Questions

What is the IUPAC name of 8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane?
The IUPAC name of 8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane (CID 158797544) is 8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane.
What is the SMILES notation for 8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane?
The canonical SMILES for 8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane is C.CC1C(=O)N(C)c2cnc(N3C(=O)c4ccccc4C3c3ccccc3)nc2N1C1CC1.
What is the InChIKey of 8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane?
The InChIKey is ITAXSEBPPYWRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2.CH4/c1-15-23(31)28(2)20-14-26-25(27-22(20)29(15)17-12-13-17)30-21(16-8-4-3-5-9-16)18-10-6-7-11-19(18)24(30)32;/h3-11,14-15,17,21H,12-13H2,1-2H3;1H4.
What are the key properties of 8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane?
8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane has a molecular weight of 441.54 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-5,7-dimethyl-2-(3-oxo-1-phenyl-1H-isoindol-2-yl)-7H-pteridin-6-one;methane is sourced from PubChem (CID 158797544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).