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

C19H21N7OS — CID 58405607

IUPAC(7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3nccs3)nc2N1C1CCC1
InChIInChI=1S/C19H21N7OS/c1-3-13-18(27)24(2)14-11-22-19(23-15(14)26(13)12-5-4-6-12)25-9-7-20-16(25)17-21-8-10-28-17/h7-13H,3-6H2,1-2H3/t13-/m1/s1
InChIKeyMBDQMFJIMJZBAQ-CYBMUJFWSA-N
MW395.49 g/mol
LogP2.90
Rot. Bonds4

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

(7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one (PubChem CID 58405607) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is (7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one
PubChem CID58405607
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name(7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3nccs3)nc2N1C1CCC1
InChIInChI=1S/C19H21N7OS/c1-3-13-18(27)24(2)14-11-22-19(23-15(14)26(13)12-5-4-6-12)25-9-7-20-16(25)17-21-8-10-28-17/h7-13H,3-6H2,1-2H3/t13-/m1/s1
InChIKeyMBDQMFJIMJZBAQ-CYBMUJFWSA-N
XLogP2.90
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one?
The IUPAC name of (7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one (CID 58405607) is (7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one.
What is the SMILES notation for (7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one?
The canonical SMILES for (7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3nccs3)nc2N1C1CCC1.
What is the InChIKey of (7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one?
The InChIKey is MBDQMFJIMJZBAQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-3-13-18(27)24(2)14-11-22-19(23-15(14)26(13)12-5-4-6-12)25-9-7-20-16(25)17-21-8-10-28-17/h7-13H,3-6H2,1-2H3/t13-/m1/s1.
What are the key properties of (7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one?
(7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one has a molecular weight of 395.49 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-8-cyclobutyl-7-ethyl-5-methyl-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one is sourced from PubChem (CID 58405607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).