2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole

C20H21N9S — CID 66979453

IUPAC2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3cnc(-c4nccs4)c3)nc2N1C1CCCC1
InChIInChI=1S/C20H21N9S/c1-2-15-18-26-24-12-28(18)16-9-22-20(25-17(16)29(15)13-5-3-4-6-13)27-10-14(23-11-27)19-21-7-8-30-19/h7-13,15H,2-6H2,1H3/t15-/m1/s1
InChIKeyURVQXFRLSACZER-OAHLLOKOSA-N
MW419.52 g/mol
LogP3.58
Rot. Bonds4

About 2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole

2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole (PubChem CID 66979453) has the molecular formula C20H21N9S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole
PubChem CID66979453
Molecular FormulaC20H21N9S
Molecular Weight419.52 g/mol
Exact Mass419.16
IUPAC Name2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole
SMILESCC[C@@H]1c2nncn2-c2cnc(-n3cnc(-c4nccs4)c3)nc2N1C1CCCC1
InChIInChI=1S/C20H21N9S/c1-2-15-18-26-24-12-28(18)16-9-22-20(25-17(16)29(15)13-5-3-4-6-13)27-10-14(23-11-27)19-21-7-8-30-19/h7-13,15H,2-6H2,1H3/t15-/m1/s1
InChIKeyURVQXFRLSACZER-OAHLLOKOSA-N
XLogP3.58
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole?
The IUPAC name of 2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole (CID 66979453) is 2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole.
What is the SMILES notation for 2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole?
The canonical SMILES for 2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole is CC[C@@H]1c2nncn2-c2cnc(-n3cnc(-c4nccs4)c3)nc2N1C1CCCC1.
What is the InChIKey of 2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole?
The InChIKey is URVQXFRLSACZER-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21N9S/c1-2-15-18-26-24-12-28(18)16-9-22-20(25-17(16)29(15)13-5-3-4-6-13)27-10-14(23-11-27)19-21-7-8-30-19/h7-13,15H,2-6H2,1H3/t15-/m1/s1.
What are the key properties of 2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole?
2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole has a molecular weight of 419.52 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4R)-5-cyclopentyl-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]imidazol-4-yl]-1,3-thiazole is sourced from PubChem (CID 66979453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).