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

C22H26F3N7O — CID 153355462

IUPAC5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane
SMILESCCC.CN1CC(=O)N(C)c2cnc(NCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc21
InChIInChI=1S/C19H18F3N7O.C3H8/c1-27-10-16(30)28(2)15-7-24-19(26-18(15)27)23-5-12-6-25-29(9-12)8-11-3-13(20)17(22)14(21)4-11;1-3-2/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,23,24,26);3H2,1-2H3
InChIKeySDRYGLUFVDSSCK-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.58
Rot. Bonds5

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

5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane (PubChem CID 153355462) has the molecular formula C22H26F3N7O and a molecular weight of 461.49 g/mol. Its IUPAC name is 5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane.

Molecular Properties

Compound Name5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane
PubChem CID153355462
Molecular FormulaC22H26F3N7O
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Name5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane
SMILESCCC.CN1CC(=O)N(C)c2cnc(NCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc21
InChIInChI=1S/C19H18F3N7O.C3H8/c1-27-10-16(30)28(2)15-7-24-19(26-18(15)27)23-5-12-6-25-29(9-12)8-11-3-13(20)17(22)14(21)4-11;1-3-2/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,23,24,26);3H2,1-2H3
InChIKeySDRYGLUFVDSSCK-UHFFFAOYSA-N
XLogP3.58
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.58
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-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane?
The IUPAC name of 5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane (CID 153355462) is 5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane.
What is the SMILES notation for 5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane?
The canonical SMILES for 5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane is CCC.CN1CC(=O)N(C)c2cnc(NCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc21.
What is the InChIKey of 5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane?
The InChIKey is SDRYGLUFVDSSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N7O.C3H8/c1-27-10-16(30)28(2)15-7-24-19(26-18(15)27)23-5-12-6-25-29(9-12)8-11-3-13(20)17(22)14(21)4-11;1-3-2/h3-4,6-7,9H,5,8,10H2,1-2H3,(H,23,24,26);3H2,1-2H3.
What are the key properties of 5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane?
5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane has a molecular weight of 461.49 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-7H-pteridin-6-one;propane is sourced from PubChem (CID 153355462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).