3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one

C25H29F3N6O3Si — CID 169054284

IUPAC3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one
SMILESC[C@@H](CO)n1cnc2c(-c3cnn(COCC[Si](C)(C)C)c3)nc(-c3ccc(C(F)(F)F)cn3)cc2c1=O
InChIInChI=1S/C25H29F3N6O3Si/c1-16(13-35)34-14-30-23-19(24(34)36)9-21(20-6-5-18(11-29-20)25(26,27)28)32-22(23)17-10-31-33(12-17)15-37-7-8-38(2,3)4/h5-6,9-12,14,16,35H,7-8,13,15H2,1-4H3/t16-/m0/s1
InChIKeyCPEUJFJHJCFWEK-INIZCTEOSA-N
MW546.63 g/mol
LogP4.60
Rot. Bonds9

About 3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one

3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 169054284) has the molecular formula C25H29F3N6O3Si and a molecular weight of 546.63 g/mol. Its IUPAC name is 3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID169054284
Molecular FormulaC25H29F3N6O3Si
Molecular Weight546.63 g/mol
Exact Mass546.20
IUPAC Name3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one
SMILESC[C@@H](CO)n1cnc2c(-c3cnn(COCC[Si](C)(C)C)c3)nc(-c3ccc(C(F)(F)F)cn3)cc2c1=O
InChIInChI=1S/C25H29F3N6O3Si/c1-16(13-35)34-14-30-23-19(24(34)36)9-21(20-6-5-18(11-29-20)25(26,27)28)32-22(23)17-10-31-33(12-17)15-37-7-8-38(2,3)4/h5-6,9-12,14,16,35H,7-8,13,15H2,1-4H3/t16-/m0/s1
InChIKeyCPEUJFJHJCFWEK-INIZCTEOSA-N
XLogP4.60
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one (CID 169054284) is 3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one is C[C@@H](CO)n1cnc2c(-c3cnn(COCC[Si](C)(C)C)c3)nc(-c3ccc(C(F)(F)F)cn3)cc2c1=O.
What is the InChIKey of 3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is CPEUJFJHJCFWEK-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29F3N6O3Si/c1-16(13-35)34-14-30-23-19(24(34)36)9-21(20-6-5-18(11-29-20)25(26,27)28)32-22(23)17-10-31-33(12-17)15-37-7-8-38(2,3)4/h5-6,9-12,14,16,35H,7-8,13,15H2,1-4H3/t16-/m0/s1.
What are the key properties of 3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one?
3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 546.63 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-hydroxypropan-2-yl]-6-[5-(trifluoromethyl)-2-pyridinyl]-8-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 169054284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).