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

C27H27ClF3N5O3 — CID 24892476

IUPAC7-benzyl-5-[(4-chlorophenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCCCC3)c2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN5O.C2HF3O2/c26-20-11-9-19(10-12-20)16-31-22-23(27-17-28-24(22)30-13-5-2-6-14-30)29-21(25(31)32)15-18-7-3-1-4-8-18;3-2(4,5)1(6)7/h1,3-4,7-12,17,21H,2,5-6,13-16H2,(H,27,28,29);(H,6,7)
InChIKeyJHCMRVFFVSRGAH-UHFFFAOYSA-N
MW561.99 g/mol
LogP5.32
Rot. Bonds5

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

7-benzyl-5-[(4-chlorophenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24892476) has the molecular formula C27H27ClF3N5O3 and a molecular weight of 561.99 g/mol. Its IUPAC name is 7-benzyl-5-[(4-chlorophenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-benzyl-5-[(4-chlorophenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID24892476
Molecular FormulaC27H27ClF3N5O3
Molecular Weight561.99 g/mol
Exact Mass561.18
IUPAC Name7-benzyl-5-[(4-chlorophenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCCCC3)c2N1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H26ClN5O.C2HF3O2/c26-20-11-9-19(10-12-20)16-31-22-23(27-17-28-24(22)30-13-5-2-6-14-30)29-21(25(31)32)15-18-7-3-1-4-8-18;3-2(4,5)1(6)7/h1,3-4,7-12,17,21H,2,5-6,13-16H2,(H,27,28,29);(H,6,7)
InChIKeyJHCMRVFFVSRGAH-UHFFFAOYSA-N
XLogP5.32
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.99
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-5-[(4-chlorophenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-benzyl-5-[(4-chlorophenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24892476) is 7-benzyl-5-[(4-chlorophenyl)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-chlorophenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-benzyl-5-[(4-chlorophenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCCCC3)c2N1Cc1ccc(Cl)cc1.
What is the InChIKey of 7-benzyl-5-[(4-chlorophenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is JHCMRVFFVSRGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O.C2HF3O2/c26-20-11-9-19(10-12-20)16-31-22-23(27-17-28-24(22)30-13-5-2-6-14-30)29-21(25(31)32)15-18-7-3-1-4-8-18;3-2(4,5)1(6)7/h1,3-4,7-12,17,21H,2,5-6,13-16H2,(H,27,28,29);(H,6,7).
What are the key properties of 7-benzyl-5-[(4-chlorophenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
7-benzyl-5-[(4-chlorophenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 561.99 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-5-[(4-chlorophenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24892476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).