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

C25H32F3N5O4 — CID 24891852

IUPAC5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCCCC4)c32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N5O2.C2HF3O2/c1-16(2)13-19-23(29)28(14-17-7-9-18(30-3)10-8-17)20-21(26-19)24-15-25-22(20)27-11-5-4-6-12-27;3-2(4,5)1(6)7/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H,24,25,26);(H,6,7)
InChIKeyZACJJBDILHRSEO-UHFFFAOYSA-N
MW523.56 g/mol
LogP4.48
Rot. Bonds6

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

5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24891852) has the molecular formula C25H32F3N5O4 and a molecular weight of 523.56 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID24891852
Molecular FormulaC25H32F3N5O4
Molecular Weight523.56 g/mol
Exact Mass523.24
IUPAC Name5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCCCC4)c32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N5O2.C2HF3O2/c1-16(2)13-19-23(29)28(14-17-7-9-18(30-3)10-8-17)20-21(26-19)24-15-25-22(20)27-11-5-4-6-12-27;3-2(4,5)1(6)7/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H,24,25,26);(H,6,7)
InChIKeyZACJJBDILHRSEO-UHFFFAOYSA-N
XLogP4.48
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24891852) is 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is COc1ccc(CN2C(=O)C(CC(C)C)Nc3ncnc(N4CCCCC4)c32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZACJJBDILHRSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2.C2HF3O2/c1-16(2)13-19-23(29)28(14-17-7-9-18(30-3)10-8-17)20-21(26-19)24-15-25-22(20)27-11-5-4-6-12-27;3-2(4,5)1(6)7/h7-10,15-16,19H,4-6,11-14H2,1-3H3,(H,24,25,26);(H,6,7).
What are the key properties of 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 523.56 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).