2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one

C20H22FN7O — CID 146194259

IUPAC2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one
SMILESCC1C(=O)N(C)c2cnc(NCc3cnn(Cc4ccc(F)cc4)c3)nc2N1C
InChIInChI=1S/C20H22FN7O/c1-13-19(29)27(3)17-10-23-20(25-18(17)26(13)2)22-8-15-9-24-28(12-15)11-14-4-6-16(21)7-5-14/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,22,23,25)
InChIKeyDWJRSFDIMREEBN-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.27
Rot. Bonds5

About 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one

2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one (PubChem CID 146194259) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one.

Molecular Properties

Compound Name2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one
PubChem CID146194259
Molecular FormulaC20H22FN7O
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one
SMILESCC1C(=O)N(C)c2cnc(NCc3cnn(Cc4ccc(F)cc4)c3)nc2N1C
InChIInChI=1S/C20H22FN7O/c1-13-19(29)27(3)17-10-23-20(25-18(17)26(13)2)22-8-15-9-24-28(12-15)11-14-4-6-16(21)7-5-14/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,22,23,25)
InChIKeyDWJRSFDIMREEBN-UHFFFAOYSA-N
XLogP2.27
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one?
The IUPAC name of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one (CID 146194259) is 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one.
What is the SMILES notation for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one?
The canonical SMILES for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one is CC1C(=O)N(C)c2cnc(NCc3cnn(Cc4ccc(F)cc4)c3)nc2N1C.
What is the InChIKey of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one?
The InChIKey is DWJRSFDIMREEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O/c1-13-19(29)27(3)17-10-23-20(25-18(17)26(13)2)22-8-15-9-24-28(12-15)11-14-4-6-16(21)7-5-14/h4-7,9-10,12-13H,8,11H2,1-3H3,(H,22,23,25).
What are the key properties of 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one?
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one has a molecular weight of 395.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one is sourced from PubChem (CID 146194259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).