4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one

C27H31FN6O — CID 69362074

IUPAC4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
SMILESCc1cc(F)ccc1-c1nc(NC2CCN(C)CC2)nc2c1C(=O)NCN2[C@@H](C)c1ccccc1
InChIInChI=1S/C27H31FN6O/c1-17-15-20(28)9-10-22(17)24-23-25(32-27(31-24)30-21-11-13-33(3)14-12-21)34(16-29-26(23)35)18(2)19-7-5-4-6-8-19/h4-10,15,18,21H,11-14,16H2,1-3H3,(H,29,35)(H,30,31,32)/t18-/m0/s1
InChIKeyABMGGLJETJGSQZ-SFHVURJKSA-N
MW474.58 g/mol
LogP4.37
Rot. Bonds5

About 4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one

4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one (PubChem CID 69362074) has the molecular formula C27H31FN6O and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
PubChem CID69362074
Molecular FormulaC27H31FN6O
Molecular Weight474.58 g/mol
Exact Mass474.25
IUPAC Name4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
SMILESCc1cc(F)ccc1-c1nc(NC2CCN(C)CC2)nc2c1C(=O)NCN2[C@@H](C)c1ccccc1
InChIInChI=1S/C27H31FN6O/c1-17-15-20(28)9-10-22(17)24-23-25(32-27(31-24)30-21-11-13-33(3)14-12-21)34(16-29-26(23)35)18(2)19-7-5-4-6-8-19/h4-10,15,18,21H,11-14,16H2,1-3H3,(H,29,35)(H,30,31,32)/t18-/m0/s1
InChIKeyABMGGLJETJGSQZ-SFHVURJKSA-N
XLogP4.37
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one with MolForge

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Related Compounds

2-[[4-(4-fluoro-2-methylphenyl)-5-oxo-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-2-yl]amino]propanoic acid
CID 69362967
8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 69362137
2-[(1-ethylpiperidin-4-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 68578964
4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 69363246
8-(2-chlorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 69362131
2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-4-(4-fluoro-2-methylphenyl)-8-(2-methylphenyl)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 69462141
8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 69362926
8-cyclohexyl-4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 69363454
2-(cyclohexylamino)-4-(4-fluoro-2-methylphenyl)-8-(2-fluorophenyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 68679725
4-(4-fluoro-2-methylphenyl)-2-(1,1,3-trihydroxypropan-2-ylamino)-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 69459718
4-(4-fluoro-2-methylphenyl)-2-[2-hydroxyethyl(methyl)amino]-8-[(1S)-1-phenylethyl]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
CID 21114409
8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 59639568

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one (CID 69362074) is 4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one is Cc1cc(F)ccc1-c1nc(NC2CCN(C)CC2)nc2c1C(=O)NCN2[C@@H](C)c1ccccc1.
What is the InChIKey of 4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is ABMGGLJETJGSQZ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31FN6O/c1-17-15-20(28)9-10-22(17)24-23-25(32-27(31-24)30-21-11-13-33(3)14-12-21)34(16-29-26(23)35)18(2)19-7-5-4-6-8-19/h4-10,15,18,21H,11-14,16H2,1-3H3,(H,29,35)(H,30,31,32)/t18-/m0/s1.
What are the key properties of 4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one?
4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 474.58 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methylphenyl)-2-[(1-methylpiperidin-4-yl)amino]-8-[(1S)-1-phenylethyl]-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 69362074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).