(7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one

C20H23N7O2S — CID 58405758

IUPAC(7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3nccs3)nc2N1C1CCOCC1
InChIInChI=1S/C20H23N7O2S/c1-3-14-19(28)25(2)15-12-23-20(24-16(15)27(14)13-4-9-29-10-5-13)26-8-6-21-17(26)18-22-7-11-30-18/h6-8,11-14H,3-5,9-10H2,1-2H3/t14-/m1/s1
InChIKeyLGZHDORVSSPWBP-CQSZACIVSA-N
MW425.52 g/mol
LogP2.53
Rot. Bonds4

About (7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one

(7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one (PubChem CID 58405758) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is (7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one
PubChem CID58405758
Molecular FormulaC20H23N7O2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name(7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-n3ccnc3-c3nccs3)nc2N1C1CCOCC1
InChIInChI=1S/C20H23N7O2S/c1-3-14-19(28)25(2)15-12-23-20(24-16(15)27(14)13-4-9-29-10-5-13)26-8-6-21-17(26)18-22-7-11-30-18/h6-8,11-14H,3-5,9-10H2,1-2H3/t14-/m1/s1
InChIKeyLGZHDORVSSPWBP-CQSZACIVSA-N
XLogP2.53
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one?
The IUPAC name of (7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one (CID 58405758) is (7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one.
What is the SMILES notation for (7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one?
The canonical SMILES for (7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-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)nc2N1C1CCOCC1.
What is the InChIKey of (7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one?
The InChIKey is LGZHDORVSSPWBP-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-3-14-19(28)25(2)15-12-23-20(24-16(15)27(14)13-4-9-29-10-5-13)26-8-6-21-17(26)18-22-7-11-30-18/h6-8,11-14H,3-5,9-10H2,1-2H3/t14-/m1/s1.
What are the key properties of (7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one?
(7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one has a molecular weight of 425.52 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-ethyl-5-methyl-8-(oxan-4-yl)-2-[2-(1,3-thiazol-2-yl)imidazol-1-yl]-7H-pteridin-6-one is sourced from PubChem (CID 58405758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).