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

C16H20F3N7O — CID 146202460

IUPAC(7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(CC(F)(F)F)c3)nc2N1C
InChIInChI=1S/C16H20F3N7O/c1-4-11-14(27)23-12-9(2)22-15(24-13(12)25(11)3)20-5-10-6-21-26(7-10)8-16(17,18)19/h6-7,11H,4-5,8H2,1-3H3,(H,23,27)(H,20,22,24)/t11-/m0/s1
InChIKeyZWHQRYFTVPGYEF-NSHDSACASA-N
MW383.38 g/mol
LogP2.32
Rot. Bonds5

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

(7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 146202460) has the molecular formula C16H20F3N7O and a molecular weight of 383.38 g/mol. Its IUPAC name is (7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID146202460
Molecular FormulaC16H20F3N7O
Molecular Weight383.38 g/mol
Exact Mass383.17
IUPAC Name(7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(CC(F)(F)F)c3)nc2N1C
InChIInChI=1S/C16H20F3N7O/c1-4-11-14(27)23-12-9(2)22-15(24-13(12)25(11)3)20-5-10-6-21-26(7-10)8-16(17,18)19/h6-7,11H,4-5,8H2,1-3H3,(H,23,27)(H,20,22,24)/t11-/m0/s1
InChIKeyZWHQRYFTVPGYEF-NSHDSACASA-N
XLogP2.32
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 146202460) is (7S)-7-ethyl-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-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is CC[C@H]1C(=O)Nc2c(C)nc(NCc3cnn(CC(F)(F)F)c3)nc2N1C.
What is the InChIKey of (7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is ZWHQRYFTVPGYEF-NSHDSACASA-N. The full InChI is InChI=1S/C16H20F3N7O/c1-4-11-14(27)23-12-9(2)22-15(24-13(12)25(11)3)20-5-10-6-21-26(7-10)8-16(17,18)19/h6-7,11H,4-5,8H2,1-3H3,(H,23,27)(H,20,22,24)/t11-/m0/s1.
What are the key properties of (7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
(7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 383.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146202460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).