(7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole

C36H43ClN14O2S2 — CID 159988373

IUPAC(7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3nccs3)nc2N1C(C)C.CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C(C)C.c1c[nH]c(-c2nccs2)n1
InChIInChI=1S/C18H21N7OS.C12H17ClN4O.C6H5N3S/c1-5-12-17(26)23(4)13-10-21-18(22-14(13)25(12)11(2)3)24-8-6-19-15(24)16-20-7-9-27-16;1-5-8-11(18)16(4)9-6-14-12(13)15-10(9)17(8)7(2)3;1-2-8-5(7-1)6-9-3-4-10-6/h6-12H,5H2,1-4H3;6-8H,5H2,1-4H3;1-4H,(H,7,8)/t12-;8-;/m11./s1
InChIKeyOGPWABSLQXYJHD-IOGLZJAQSA-N
MW803.42 g/mol
LogP6.39
Rot. Bonds7

About (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole

(7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole (PubChem CID 159988373) has the molecular formula C36H43ClN14O2S2 and a molecular weight of 803.42 g/mol. Its IUPAC name is (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name(7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole
PubChem CID159988373
Molecular FormulaC36H43ClN14O2S2
Molecular Weight803.42 g/mol
Exact Mass802.28
IUPAC Name(7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3nccs3)nc2N1C(C)C.CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C(C)C.c1c[nH]c(-c2nccs2)n1
InChIInChI=1S/C18H21N7OS.C12H17ClN4O.C6H5N3S/c1-5-12-17(26)23(4)13-10-21-18(22-14(13)25(12)11(2)3)24-8-6-19-15(24)16-20-7-9-27-16;1-5-8-11(18)16(4)9-6-14-12(13)15-10(9)17(8)7(2)3;1-2-8-5(7-1)6-9-3-4-10-6/h6-12H,5H2,1-4H3;6-8H,5H2,1-4H3;1-4H,(H,7,8)/t12-;8-;/m11./s1
InChIKeyOGPWABSLQXYJHD-IOGLZJAQSA-N
XLogP6.39
TPSA170.94 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500803.42
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole with MolForge

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Launch Full Analysis

Related Compounds

(7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;2-(3-chlorophenyl)-1H-imidazole;(7R)-2-[2-(3-chlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 158722688
(7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one
CID 58405382
2-[1-(4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)imidazol-2-yl]-1,3-thiazole
CID 66979817
(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[5-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]-7H-pteridin-6-one
CID 58405573
8-(1-cyclopropylethyl)-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one
CID 76777977
7-ethyl-5-methyl-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-8-propan-2-yl-7H-pteridin-6-one
CID 67253848
(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[5-(1H-pyrazol-5-yl)-1,2,4-triazol-1-yl]-7H-pteridin-6-one
CID 58405692
7-ethyl-2-[2-(4-fluorophenyl)imidazol-1-yl]-5-methyl-8-(4-methylphenyl)-7H-pteridin-6-one
CID 163636551
8-amino-7-ethyl-5-methyl-2-(2-phenylimidazol-1-yl)-7H-pteridin-6-one;hydrochloride
CID 67260078
(7R)-7-ethyl-2-hydrazinyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 58405428
(7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-7H-pteridin-6-one
CID 58405723
8-cyclobutyl-2-[2-(3,5-dichlorophenyl)imidazol-1-yl]-7-ethyl-5-methyl-7H-pteridin-6-one
CID 67369748

Frequently Asked Questions

What is the IUPAC name of (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole?
The IUPAC name of (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole (CID 159988373) is (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole.
What is the SMILES notation for (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole?
The canonical SMILES for (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole is CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3nccs3)nc2N1C(C)C.CC[C@@H]1C(=O)N(C)c2cnc(Cl)nc2N1C(C)C.c1c[nH]c(-c2nccs2)n1.
What is the InChIKey of (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole?
The InChIKey is OGPWABSLQXYJHD-IOGLZJAQSA-N. The full InChI is InChI=1S/C18H21N7OS.C12H17ClN4O.C6H5N3S/c1-5-12-17(26)23(4)13-10-21-18(22-14(13)25(12)11(2)3)24-8-6-19-15(24)16-20-7-9-27-16;1-5-8-11(18)16(4)9-6-14-12(13)15-10(9)17(8)7(2)3;1-2-8-5(7-1)6-9-3-4-10-6/h6-12H,5H2,1-4H3;6-8H,5H2,1-4H3;1-4H,(H,7,8)/t12-;8-;/m11./s1.
What are the key properties of (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole?
(7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole has a molecular weight of 803.42 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-2-chloro-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one;(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one;2-(1H-imidazol-2-yl)-1,3-thiazole is sourced from PubChem (CID 159988373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).