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

C20H23N7O2S — CID 53261978

IUPAC(7R)-7-ethyl-5-methyl-2-[1-methyl-5-(1,3-thiazol-2-yl)pyrazol-4-yl]-8-(oxolan-3-yl)-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-c3cnn(C)c3-c3nccs3)nc2N1C1CCOC1
InChIInChI=1S/C20H23N7O2S/c1-4-14-20(28)25(2)15-10-22-17(24-18(15)27(14)12-5-7-29-11-12)13-9-23-26(3)16(13)19-21-6-8-30-19/h6,8-10,12,14H,4-5,7,11H2,1-3H3/t12?,14-/m1/s1
InChIKeyHSWBYMLZUOCCFO-TYZXPVIJSA-N
MW425.52 g/mol
LogP2.35
Rot. Bonds4

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

(7R)-7-ethyl-5-methyl-2-[1-methyl-5-(1,3-thiazol-2-yl)pyrazol-4-yl]-8-(oxolan-3-yl)-7H-pteridin-6-one (PubChem CID 53261978) has the molecular formula C20H23N7O2S and a molecular weight of 425.52 g/mol. Its IUPAC name is (7R)-7-ethyl-5-methyl-2-[1-methyl-5-(1,3-thiazol-2-yl)pyrazol-4-yl]-8-(oxolan-3-yl)-7H-pteridin-6-one.

Molecular Properties

Compound Name(7R)-7-ethyl-5-methyl-2-[1-methyl-5-(1,3-thiazol-2-yl)pyrazol-4-yl]-8-(oxolan-3-yl)-7H-pteridin-6-one
PubChem CID53261978
Molecular FormulaC20H23N7O2S
Molecular Weight425.52 g/mol
Exact Mass425.16
IUPAC Name(7R)-7-ethyl-5-methyl-2-[1-methyl-5-(1,3-thiazol-2-yl)pyrazol-4-yl]-8-(oxolan-3-yl)-7H-pteridin-6-one
SMILESCC[C@@H]1C(=O)N(C)c2cnc(-c3cnn(C)c3-c3nccs3)nc2N1C1CCOC1
InChIInChI=1S/C20H23N7O2S/c1-4-14-20(28)25(2)15-10-22-17(24-18(15)27(14)12-5-7-29-11-12)13-9-23-26(3)16(13)19-21-6-8-30-19/h6,8-10,12,14H,4-5,7,11H2,1-3H3/t12?,14-/m1/s1
InChIKeyHSWBYMLZUOCCFO-TYZXPVIJSA-N
XLogP2.35
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 ≤ 52.35
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-2-[1-methyl-5-(1,3-thiazol-2-yl)pyrazol-4-yl]-8-(oxolan-3-yl)-7H-pteridin-6-one?
The IUPAC name of (7R)-7-ethyl-5-methyl-2-[1-methyl-5-(1,3-thiazol-2-yl)pyrazol-4-yl]-8-(oxolan-3-yl)-7H-pteridin-6-one (CID 53261978) is (7R)-7-ethyl-5-methyl-2-[1-methyl-5-(1,3-thiazol-2-yl)pyrazol-4-yl]-8-(oxolan-3-yl)-7H-pteridin-6-one.
What is the SMILES notation for (7R)-7-ethyl-5-methyl-2-[1-methyl-5-(1,3-thiazol-2-yl)pyrazol-4-yl]-8-(oxolan-3-yl)-7H-pteridin-6-one?
The canonical SMILES for (7R)-7-ethyl-5-methyl-2-[1-methyl-5-(1,3-thiazol-2-yl)pyrazol-4-yl]-8-(oxolan-3-yl)-7H-pteridin-6-one is CC[C@@H]1C(=O)N(C)c2cnc(-c3cnn(C)c3-c3nccs3)nc2N1C1CCOC1.
What is the InChIKey of (7R)-7-ethyl-5-methyl-2-[1-methyl-5-(1,3-thiazol-2-yl)pyrazol-4-yl]-8-(oxolan-3-yl)-7H-pteridin-6-one?
The InChIKey is HSWBYMLZUOCCFO-TYZXPVIJSA-N. The full InChI is InChI=1S/C20H23N7O2S/c1-4-14-20(28)25(2)15-10-22-17(24-18(15)27(14)12-5-7-29-11-12)13-9-23-26(3)16(13)19-21-6-8-30-19/h6,8-10,12,14H,4-5,7,11H2,1-3H3/t12?,14-/m1/s1.
What are the key properties of (7R)-7-ethyl-5-methyl-2-[1-methyl-5-(1,3-thiazol-2-yl)pyrazol-4-yl]-8-(oxolan-3-yl)-7H-pteridin-6-one?
(7R)-7-ethyl-5-methyl-2-[1-methyl-5-(1,3-thiazol-2-yl)pyrazol-4-yl]-8-(oxolan-3-yl)-7H-pteridin-6-one has a molecular weight of 425.52 g/mol, XLogP of 2.35, 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-2-[1-methyl-5-(1,3-thiazol-2-yl)pyrazol-4-yl]-8-(oxolan-3-yl)-7H-pteridin-6-one is sourced from PubChem (CID 53261978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).