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

C28H30F3N5O4 — CID 24891846

IUPAC7-benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C(=O)C(Cc3ccccc3)Nc3ncnc(N4CCCCC4)c32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N5O2.C2HF3O2/c1-33-21-12-10-20(11-13-21)17-31-23-24(27-18-28-25(23)30-14-6-3-7-15-30)29-22(26(31)32)16-19-8-4-2-5-9-19;3-2(4,5)1(6)7/h2,4-5,8-13,18,22H,3,6-7,14-17H2,1H3,(H,27,28,29);(H,6,7)
InChIKeyMCOLQHNJKMTMCV-UHFFFAOYSA-N
MW557.57 g/mol
LogP4.68
Rot. Bonds6

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

7-benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24891846) has the molecular formula C28H30F3N5O4 and a molecular weight of 557.57 g/mol. Its IUPAC name is 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID24891846
Molecular FormulaC28H30F3N5O4
Molecular Weight557.57 g/mol
Exact Mass557.22
IUPAC Name7-benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C(=O)C(Cc3ccccc3)Nc3ncnc(N4CCCCC4)c32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29N5O2.C2HF3O2/c1-33-21-12-10-20(11-13-21)17-31-23-24(27-18-28-25(23)30-14-6-3-7-15-30)29-22(26(31)32)16-19-8-4-2-5-9-19;3-2(4,5)1(6)7/h2,4-5,8-13,18,22H,3,6-7,14-17H2,1H3,(H,27,28,29);(H,6,7)
InChIKeyMCOLQHNJKMTMCV-UHFFFAOYSA-N
XLogP4.68
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24891846) is 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is COc1ccc(CN2C(=O)C(Cc3ccccc3)Nc3ncnc(N4CCCCC4)c32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is MCOLQHNJKMTMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2.C2HF3O2/c1-33-21-12-10-20(11-13-21)17-31-23-24(27-18-28-25(23)30-14-6-3-7-15-30)29-22(26(31)32)16-19-8-4-2-5-9-19;3-2(4,5)1(6)7/h2,4-5,8-13,18,22H,3,6-7,14-17H2,1H3,(H,27,28,29);(H,6,7).
What are the key properties of 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
7-benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 557.57 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).