5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one

C22H24F3N7O — CID 146194297

IUPAC5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
SMILESCCCC1C(=O)N(C)c2cnc(NCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1C
InChIInChI=1S/C22H24F3N7O/c1-4-5-17-21(33)31(3)18-10-27-22(29-20(18)30(17)2)26-8-14-9-28-32(12-14)11-13-6-15(23)19(25)16(24)7-13/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H,26,27,29)
InChIKeyYNWSIQWXDATULY-UHFFFAOYSA-N
MW459.48 g/mol
LogP3.33
Rot. Bonds7

About 5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one

5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one (PubChem CID 146194297) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is 5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one.

Molecular Properties

Compound Name5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
PubChem CID146194297
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one
SMILESCCCC1C(=O)N(C)c2cnc(NCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1C
InChIInChI=1S/C22H24F3N7O/c1-4-5-17-21(33)31(3)18-10-27-22(29-20(18)30(17)2)26-8-14-9-28-32(12-14)11-13-6-15(23)19(25)16(24)7-13/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H,26,27,29)
InChIKeyYNWSIQWXDATULY-UHFFFAOYSA-N
XLogP3.33
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one?
The IUPAC name of 5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one (CID 146194297) is 5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one.
What is the SMILES notation for 5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one?
The canonical SMILES for 5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one is CCCC1C(=O)N(C)c2cnc(NCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1C.
What is the InChIKey of 5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one?
The InChIKey is YNWSIQWXDATULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-4-5-17-21(33)31(3)18-10-27-22(29-20(18)30(17)2)26-8-14-9-28-32(12-14)11-13-6-15(23)19(25)16(24)7-13/h6-7,9-10,12,17H,4-5,8,11H2,1-3H3,(H,26,27,29).
What are the key properties of 5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one?
5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one has a molecular weight of 459.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-7-propyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one is sourced from PubChem (CID 146194297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).