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

C19H18F3N7O — CID 146194634

IUPAC(7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESC[C@@H]1C(=O)Nc2cnc(NCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1C
InChIInChI=1S/C19H18F3N7O/c1-10-18(30)26-15-7-24-19(27-17(15)28(10)2)23-5-12-6-25-29(9-12)8-11-3-13(20)16(22)14(21)4-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,26,30)(H,23,24,27)/t10-/m1/s1
InChIKeyJYCRJJGMVHVKNG-SNVBAGLBSA-N
MW417.40 g/mol
LogP2.53
Rot. Bonds5

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

(7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 146194634) has the molecular formula C19H18F3N7O and a molecular weight of 417.40 g/mol. Its IUPAC name is (7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID146194634
Molecular FormulaC19H18F3N7O
Molecular Weight417.40 g/mol
Exact Mass417.15
IUPAC Name(7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESC[C@@H]1C(=O)Nc2cnc(NCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1C
InChIInChI=1S/C19H18F3N7O/c1-10-18(30)26-15-7-24-19(27-17(15)28(10)2)23-5-12-6-25-29(9-12)8-11-3-13(20)16(22)14(21)4-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,26,30)(H,23,24,27)/t10-/m1/s1
InChIKeyJYCRJJGMVHVKNG-SNVBAGLBSA-N
XLogP2.53
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
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 (7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 146194634) is (7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is C[C@@H]1C(=O)Nc2cnc(NCc3cnn(Cc4cc(F)c(F)c(F)c4)c3)nc2N1C.
What is the InChIKey of (7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is JYCRJJGMVHVKNG-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H18F3N7O/c1-10-18(30)26-15-7-24-19(27-17(15)28(10)2)23-5-12-6-25-29(9-12)8-11-3-13(20)16(22)14(21)4-11/h3-4,6-7,9-10H,5,8H2,1-2H3,(H,26,30)(H,23,24,27)/t10-/m1/s1.
What are the key properties of (7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
(7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 417.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).