(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid

C55H66BClN8O6 — CID 159303115

IUPAC(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid
SMILESC.CC[C@@H]1C(=O)N(C)c2cnc(-c3cccc(OCc4ccccc4)c3)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C1CCCC1.OB(O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H30N4O2.C14H19ClN4O.C13H13BO3.CH4/c1-3-23-27(32)30(2)24-17-28-25(29-26(24)31(23)21-13-7-8-14-21)20-12-9-15-22(16-20)33-18-19-10-5-4-6-11-19;1-3-10-13(20)18(2)11-8-16-14(15)17-12(11)19(10)9-6-4-5-7-9;15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11;/h4-6,9-12,15-17,21,23H,3,7-8,13-14,18H2,1-2H3;8-10H,3-7H2,1-2H3;1-9,15-16H,10H2;1H4/t23-;10-;;/m11../s1
InChIKeyLBOTZPMPMNPPBD-AOGPQNEMSA-N
MW981.45 g/mol
LogP9.44
Rot. Bonds12

About (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid

(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid (PubChem CID 159303115) has the molecular formula C55H66BClN8O6 and a molecular weight of 981.45 g/mol. Its IUPAC name is (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid.

Molecular Properties

Compound Name(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid
PubChem CID159303115
Molecular FormulaC55H66BClN8O6
Molecular Weight981.45 g/mol
Exact Mass980.49
IUPAC Name(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid
SMILESC.CC[C@@H]1C(=O)N(C)c2cnc(-c3cccc(OCc4ccccc4)c3)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C1CCCC1.OB(O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H30N4O2.C14H19ClN4O.C13H13BO3.CH4/c1-3-23-27(32)30(2)24-17-28-25(29-26(24)31(23)21-13-7-8-14-21)20-12-9-15-22(16-20)33-18-19-10-5-4-6-11-19;1-3-10-13(20)18(2)11-8-16-14(15)17-12(11)19(10)9-6-4-5-7-9;15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11;/h4-6,9-12,15-17,21,23H,3,7-8,13-14,18H2,1-2H3;8-10H,3-7H2,1-2H3;1-9,15-16H,10H2;1H4/t23-;10-;;/m11../s1
InChIKeyLBOTZPMPMNPPBD-AOGPQNEMSA-N
XLogP9.44
TPSA157.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.45
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid with MolForge

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Related Compounds

(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(1H-pyrazol-4-yl)-7H-pteridin-6-one;1H-pyrazol-4-ylboronic acid
CID 159415558
(7R)-2-chloro-7-ethyl-5-methyl-8-(oxan-4-yl)-7H-pteridin-6-one
CID 58405475
methyl N-[[4-(8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl)-3-pyridinyl]methyl]carbamate
CID 77446170
8-cyclobutyl-2-[2-(3,5-dichlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-7H-pteridin-6-one
CID 67369748
8-cyclopentyl-7-ethyl-5-methyl-2-[[(3E,5Z)-octa-1,3,5-trien-3-yl]amino]-7H-pteridin-6-one
CID 171081682
8-cyclobutyl-7-ethyl-2-imidazol-1-yl-5-methyl-7H-pteridin-6-one
CID 67261461
[2-(3-phenylmethoxyphenyl)pyrimidin-5-yl]methanol
CID 172877663
1-cyclopentyl-2-(3-phenylmethoxyphenyl)benzimidazole-5-carboxylic acid
CID 23515913
methyl 4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-2-fluoro-5-methoxybenzoate
CID 178015453
2-chloro-8-cyclopentyl-5,7-dimethyl-6-methylidene-7H-pteridine
CID 123734885
4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxy-N-(3-piperidin-4-yloxycyclobutyl)benzamide
CID 171081717
(2S)-2-(cyclopentylamino)-4-[6-[[4-[[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-7H-pteridin-2-yl]amino]-3-methoxybenzoyl]amino]-3-azabicyclo[3.1.0]hexan-3-yl]butanoic acid
CID 66670576

Frequently Asked Questions

What is the IUPAC name of (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid?
The IUPAC name of (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid (CID 159303115) is (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid.
What is the SMILES notation for (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid?
The canonical SMILES for (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid is C.CC[C@@H]1C(=O)N(C)c2cnc(-c3cccc(OCc4ccccc4)c3)nc2N1C1CCCC1.CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C1CCCC1.OB(O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid?
The InChIKey is LBOTZPMPMNPPBD-AOGPQNEMSA-N. The full InChI is InChI=1S/C27H30N4O2.C14H19ClN4O.C13H13BO3.CH4/c1-3-23-27(32)30(2)24-17-28-25(29-26(24)31(23)21-13-7-8-14-21)20-12-9-15-22(16-20)33-18-19-10-5-4-6-11-19;1-3-10-13(20)18(2)11-8-16-14(15)17-12(11)19(10)9-6-4-5-7-9;15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11;/h4-6,9-12,15-17,21,23H,3,7-8,13-14,18H2,1-2H3;8-10H,3-7H2,1-2H3;1-9,15-16H,10H2;1H4/t23-;10-;;/m11../s1.
What are the key properties of (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid?
(7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid has a molecular weight of 981.45 g/mol, XLogP of 9.44, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-chloro-8-cyclopentyl-7-ethyl-5-methyl-7H-pteridin-6-one;(7R)-8-cyclopentyl-7-ethyl-5-methyl-2-(3-phenylmethoxyphenyl)-7H-pteridin-6-one;methane;(3-phenylmethoxyphenyl)boronic acid is sourced from PubChem (CID 159303115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).