7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one

C21H21N9O — CID 58405634

IUPAC7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccccn3)nc2N1c1cnn(C)c1
InChIInChI=1S/C21H21N9O/c1-4-16-21(31)29(3)17-11-23-19(26-20(17)30(16)13-9-25-28(2)12-13)14-10-24-27-18(14)15-7-5-6-8-22-15/h5-12,16H,4H2,1-3H3,(H,24,27)
InChIKeyLBJBUWVRDHIUEP-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.56
Rot. Bonds4

About 7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one

7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one (PubChem CID 58405634) has the molecular formula C21H21N9O and a molecular weight of 415.46 g/mol. Its IUPAC name is 7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one.

Molecular Properties

Compound Name7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one
PubChem CID58405634
Molecular FormulaC21H21N9O
Molecular Weight415.46 g/mol
Exact Mass415.19
IUPAC Name7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccccn3)nc2N1c1cnn(C)c1
InChIInChI=1S/C21H21N9O/c1-4-16-21(31)29(3)17-11-23-19(26-20(17)30(16)13-9-25-28(2)12-13)14-10-24-27-18(14)15-7-5-6-8-22-15/h5-12,16H,4H2,1-3H3,(H,24,27)
InChIKeyLBJBUWVRDHIUEP-UHFFFAOYSA-N
XLogP2.56
TPSA108.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one?
The IUPAC name of 7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one (CID 58405634) is 7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one.
What is the SMILES notation for 7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one?
The canonical SMILES for 7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one is CCC1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3ccccn3)nc2N1c1cnn(C)c1.
What is the InChIKey of 7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one?
The InChIKey is LBJBUWVRDHIUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O/c1-4-16-21(31)29(3)17-11-23-19(26-20(17)30(16)13-9-25-28(2)12-13)14-10-24-27-18(14)15-7-5-6-8-22-15/h5-12,16H,4H2,1-3H3,(H,24,27).
What are the key properties of 7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one?
7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one has a molecular weight of 415.46 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-methyl-8-(1-methylpyrazol-4-yl)-2-(5-pyridin-2-yl-1H-pyrazol-4-yl)-7H-pteridin-6-one is sourced from PubChem (CID 58405634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).