(7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

C19H19F3N8O — CID 153444649

IUPAC(7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILES[2H]C([2H])([2H])[C@H]1C(=O)Nc2cnc(NCc3cnn(Cc4ccc(C(F)(F)F)nc4)c3)nc2N1C
InChIInChI=1S/C19H19F3N8O/c1-11-17(31)27-14-8-25-18(28-16(14)29(11)2)24-6-13-7-26-30(10-13)9-12-3-4-15(23-5-12)19(20,21)22/h3-5,7-8,10-11H,6,9H2,1-2H3,(H,27,31)(H,24,25,28)/t11-/m0/s1/i1D3
InChIKeyRZUOXRGKNLLXBR-DCLJDFQTSA-N
MW435.43 g/mol
LogP2.52
Rot. Bonds6

About (7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one

(7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (PubChem CID 153444649) has the molecular formula C19H19F3N8O and a molecular weight of 435.43 g/mol. Its IUPAC name is (7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
PubChem CID153444649
Molecular FormulaC19H19F3N8O
Molecular Weight435.43 g/mol
Exact Mass435.18
IUPAC Name(7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
SMILES[2H]C([2H])([2H])[C@H]1C(=O)Nc2cnc(NCc3cnn(Cc4ccc(C(F)(F)F)nc4)c3)nc2N1C
InChIInChI=1S/C19H19F3N8O/c1-11-17(31)27-14-8-25-18(28-16(14)29(11)2)24-6-13-7-26-30(10-13)9-12-3-4-15(23-5-12)19(20,21)22/h3-5,7-8,10-11H,6,9H2,1-2H3,(H,27,31)(H,24,25,28)/t11-/m0/s1/i1D3
InChIKeyRZUOXRGKNLLXBR-DCLJDFQTSA-N
XLogP2.52
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one (CID 153444649) is (7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is [2H]C([2H])([2H])[C@H]1C(=O)Nc2cnc(NCc3cnn(Cc4ccc(C(F)(F)F)nc4)c3)nc2N1C.
What is the InChIKey of (7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
The InChIKey is RZUOXRGKNLLXBR-DCLJDFQTSA-N. The full InChI is InChI=1S/C19H19F3N8O/c1-11-17(31)27-14-8-25-18(28-16(14)29(11)2)24-6-13-7-26-30(10-13)9-12-3-4-15(23-5-12)19(20,21)22/h3-5,7-8,10-11H,6,9H2,1-2H3,(H,27,31)(H,24,25,28)/t11-/m0/s1/i1D3.
What are the key properties of (7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one?
(7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one has a molecular weight of 435.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-8-methyl-7-(trideuteriomethyl)-2-[[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one is sourced from PubChem (CID 153444649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).