(7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

C17H20F3N7O2 — CID 166645258

IUPAC(7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESC=C(OC)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(CC(F)(F)F)c3)nc2N1C
InChIInChI=1S/C17H20F3N7O2/c1-9-12-14(26(3)13(10(2)29-4)15(28)24-12)25-16(23-9)21-5-11-6-22-27(7-11)8-17(18,19)20/h6-7,13H,2,5,8H2,1,3-4H3,(H,24,28)(H,21,23,25)/t13-/m0/s1
InChIKeyBIPANOQDXSRMTL-ZDUSSCGKSA-N
MW411.39 g/mol
LogP2.07
Rot. Bonds6

About (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

(7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 166645258) has the molecular formula C17H20F3N7O2 and a molecular weight of 411.39 g/mol. Its IUPAC name is (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID166645258
Molecular FormulaC17H20F3N7O2
Molecular Weight411.39 g/mol
Exact Mass411.16
IUPAC Name(7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESC=C(OC)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(CC(F)(F)F)c3)nc2N1C
InChIInChI=1S/C17H20F3N7O2/c1-9-12-14(26(3)13(10(2)29-4)15(28)24-12)25-16(23-9)21-5-11-6-22-27(7-11)8-17(18,19)20/h6-7,13H,2,5,8H2,1,3-4H3,(H,24,28)(H,21,23,25)/t13-/m0/s1
InChIKeyBIPANOQDXSRMTL-ZDUSSCGKSA-N
XLogP2.07
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 166645258) is (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is C=C(OC)[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(CC(F)(F)F)c3)nc2N1C.
What is the InChIKey of (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is BIPANOQDXSRMTL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20F3N7O2/c1-9-12-14(26(3)13(10(2)29-4)15(28)24-12)25-16(23-9)21-5-11-6-22-27(7-11)8-17(18,19)20/h6-7,13H,2,5,8H2,1,3-4H3,(H,24,28)(H,21,23,25)/t13-/m0/s1.
What are the key properties of (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
(7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 411.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(1-methoxyethenyl)-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 166645258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).