7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

C21H26F3N9O2 — CID 146194041

IUPAC7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCOCCC1C(=O)Nc2c(C)nc(NCc3cnn(Cc4cc(C(F)(F)F)nn4C)c3)nc2N1C
InChIInChI=1S/C21H26F3N9O2/c1-12-17-18(31(2)15(5-6-35-4)19(34)28-17)29-20(27-12)25-8-13-9-26-33(10-13)11-14-7-16(21(22,23)24)30-32(14)3/h7,9-10,15H,5-6,8,11H2,1-4H3,(H,28,34)(H,25,27,29)
InChIKeyDPNMAWNWWKNCFE-UHFFFAOYSA-N
MW493.49 g/mol
LogP2.19
Rot. Bonds8

About 7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 146194041) has the molecular formula C21H26F3N9O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID146194041
Molecular FormulaC21H26F3N9O2
Molecular Weight493.49 g/mol
Exact Mass493.22
IUPAC Name7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCOCCC1C(=O)Nc2c(C)nc(NCc3cnn(Cc4cc(C(F)(F)F)nn4C)c3)nc2N1C
InChIInChI=1S/C21H26F3N9O2/c1-12-17-18(31(2)15(5-6-35-4)19(34)28-17)29-20(27-12)25-8-13-9-26-33(10-13)11-14-7-16(21(22,23)24)30-32(14)3/h7,9-10,15H,5-6,8,11H2,1-4H3,(H,28,34)(H,25,27,29)
InChIKeyDPNMAWNWWKNCFE-UHFFFAOYSA-N
XLogP2.19
TPSA115.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of 7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 146194041) is 7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for 7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for 7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is COCCC1C(=O)Nc2c(C)nc(NCc3cnn(Cc4cc(C(F)(F)F)nn4C)c3)nc2N1C.
What is the InChIKey of 7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is DPNMAWNWWKNCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N9O2/c1-12-17-18(31(2)15(5-6-35-4)19(34)28-17)29-20(27-12)25-8-13-9-26-33(10-13)11-14-7-16(21(22,23)24)30-32(14)3/h7,9-10,15H,5-6,8,11H2,1-4H3,(H,28,34)(H,25,27,29).
What are the key properties of 7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 493.49 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-4,8-dimethyl-2-[[1-[[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).