3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one

C23H22F3N5O2 — CID 170217368

IUPAC3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one
SMILESC=N/C=C(C(\C)=C/C)/c1nc(-c2ccc(C(F)(F)F)nc2)cc2c(=O)n([C@@H](C)CO)cnc12
InChIInChI=1S/C23H22F3N5O2/c1-5-13(2)17(10-27-4)21-20-16(22(33)31(12-29-20)14(3)11-32)8-18(30-21)15-6-7-19(28-9-15)23(24,25)26/h5-10,12,14,32H,4,11H2,1-3H3/b13-5-,17-10+/t14-/m0/s1
InChIKeyMJUFGGNSPLKDAC-LXCKDDBYSA-N
MW457.46 g/mol
LogP4.43
Rot. Bonds6

About 3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one

3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 170217368) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID170217368
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one
SMILESC=N/C=C(C(\C)=C/C)/c1nc(-c2ccc(C(F)(F)F)nc2)cc2c(=O)n([C@@H](C)CO)cnc12
InChIInChI=1S/C23H22F3N5O2/c1-5-13(2)17(10-27-4)21-20-16(22(33)31(12-29-20)14(3)11-32)8-18(30-21)15-6-7-19(28-9-15)23(24,25)26/h5-10,12,14,32H,4,11H2,1-3H3/b13-5-,17-10+/t14-/m0/s1
InChIKeyMJUFGGNSPLKDAC-LXCKDDBYSA-N
XLogP4.43
TPSA93.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one (CID 170217368) is 3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one is C=N/C=C(C(\C)=C/C)/c1nc(-c2ccc(C(F)(F)F)nc2)cc2c(=O)n([C@@H](C)CO)cnc12.
What is the InChIKey of 3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MJUFGGNSPLKDAC-LXCKDDBYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-5-13(2)17(10-27-4)21-20-16(22(33)31(12-29-20)14(3)11-32)8-18(30-21)15-6-7-19(28-9-15)23(24,25)26/h5-10,12,14,32H,4,11H2,1-3H3/b13-5-,17-10+/t14-/m0/s1.
What are the key properties of 3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one?
3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 457.46 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-hydroxypropan-2-yl]-8-[(1E,3Z)-3-methyl-1-(methylideneamino)penta-1,3-dien-2-yl]-6-[6-(trifluoromethyl)-3-pyridinyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 170217368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).