4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one

C21H23F3N8O — CID 146194176

IUPAC4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)C(C)(C)N2C
InChIInChI=1S/C21H23F3N8O/c1-12-16-17(31(4)20(2,3)18(33)29-16)30-19(28-12)26-8-14-9-27-32(11-14)10-13-5-6-15(25-7-13)21(22,23)24/h5-7,9,11H,8,10H2,1-4H3,(H,29,33)(H,26,28,30)
InChIKeyFJSOJWIADRQGFX-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.22
Rot. Bonds5

About 4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one

4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one (PubChem CID 146194176) has the molecular formula C21H23F3N8O and a molecular weight of 460.46 g/mol. Its IUPAC name is 4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one.

Molecular Properties

Compound Name4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one
PubChem CID146194176
Molecular FormulaC21H23F3N8O
Molecular Weight460.46 g/mol
Exact Mass460.19
IUPAC Name4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one
SMILESCc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)C(C)(C)N2C
InChIInChI=1S/C21H23F3N8O/c1-12-16-17(31(4)20(2,3)18(33)29-16)30-19(28-12)26-8-14-9-27-32(11-14)10-13-5-6-15(25-7-13)21(22,23)24/h5-7,9,11H,8,10H2,1-4H3,(H,29,33)(H,26,28,30)
InChIKeyFJSOJWIADRQGFX-UHFFFAOYSA-N
XLogP3.22
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one?
The IUPAC name of 4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one (CID 146194176) is 4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one.
What is the SMILES notation for 4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one?
The canonical SMILES for 4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one is Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)C(C)(C)N2C.
What is the InChIKey of 4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one?
The InChIKey is FJSOJWIADRQGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N8O/c1-12-16-17(31(4)20(2,3)18(33)29-16)30-19(28-12)26-8-14-9-27-32(11-14)10-13-5-6-15(25-7-13)21(22,23)24/h5-7,9,11H,8,10H2,1-4H3,(H,29,33)(H,26,28,30).
What are the key properties of 4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one?
4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one has a molecular weight of 460.46 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7,8-tetramethyl-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5H-pteridin-6-one is sourced from PubChem (CID 146194176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).