5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

C30H35F3N6O3 — CID 51358946

IUPAC5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N6O.C2HF3O2/c1-20(2)17-24-28(35)34(18-22-11-9-21(3)10-12-22)25-26(31-24)29-19-30-27(25)33-15-13-32(14-16-33)23-7-5-4-6-8-23;3-2(4,5)1(6)7/h4-12,19-20,24H,13-18H2,1-3H3,(H,29,30,31);(H,6,7)
InChIKeyGHCLRSRXQPDBRL-UHFFFAOYSA-N
MW584.64 g/mol
LogP5.12
Rot. Bonds6

About 5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid

5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 51358946) has the molecular formula C30H35F3N6O3 and a molecular weight of 584.64 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID51358946
Molecular FormulaC30H35F3N6O3
Molecular Weight584.64 g/mol
Exact Mass584.27
IUPAC Name5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H34N6O.C2HF3O2/c1-20(2)17-24-28(35)34(18-22-11-9-21(3)10-12-22)25-26(31-24)29-19-30-27(25)33-15-13-32(14-16-33)23-7-5-4-6-8-23;3-2(4,5)1(6)7/h4-12,19-20,24H,13-18H2,1-3H3,(H,29,30,31);(H,6,7)
InChIKeyGHCLRSRXQPDBRL-UHFFFAOYSA-N
XLogP5.12
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.64
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[5-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoic acid
CID 57388856
7-Benzyl-5-[(4-methylphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891858
7-Ethyl-5-[(4-methylphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891860
5-[(4-bromophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7-methyl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891862
5-[(4-Bromophenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891868
7-Benzyl-5-[(4-chlorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891874
CID 24891876
CID 24891876
7-Benzyl-5-[(4-chlorophenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24892476
7-benzyl-5-[(4-chlorophenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24892478
5-[(4-Chlorophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24892484
5-[(4-Bromophenyl)methyl]-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24892599
(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-4-methyl-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
CID 44527714

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 51358946) is 5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCN(c5ccccc5)CC4)c32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is GHCLRSRXQPDBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O.C2HF3O2/c1-20(2)17-24-28(35)34(18-22-11-9-21(3)10-12-22)25-26(31-24)29-19-30-27(25)33-15-13-32(14-16-33)23-7-5-4-6-8-23;3-2(4,5)1(6)7/h4-12,19-20,24H,13-18H2,1-3H3,(H,29,30,31);(H,6,7).
What are the key properties of 5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 584.64 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 51358946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).