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

C26H27ClF3N7O3 — CID 24891876

IUPAC5-[(4-chlorophenyl)methyl]-7-ethyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCCC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26ClN7O.C2HF3O2/c1-2-19-24(33)32(15-17-6-8-18(25)9-7-17)21-22(29-19)27-16-28-23(21)31-13-11-30(12-14-31)20-5-3-4-10-26-20;3-2(4,5)1(6)7/h3-10,16,19H,2,11-15H2,1H3,(H,27,28,29);(H,6,7)
InChIKeyPVFOZZZFBRUECY-UHFFFAOYSA-N
MW578.00 g/mol
LogP4.22
Rot. Bonds5

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

5-[(4-chlorophenyl)methyl]-7-ethyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24891876) has the molecular formula C26H27ClF3N7O3 and a molecular weight of 578.00 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-7-ethyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-7-ethyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID24891876
Molecular FormulaC26H27ClF3N7O3
Molecular Weight578.00 g/mol
Exact Mass577.18
IUPAC Name5-[(4-chlorophenyl)methyl]-7-ethyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCCC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26ClN7O.C2HF3O2/c1-2-19-24(33)32(15-17-6-8-18(25)9-7-17)21-22(29-19)27-16-28-23(21)31-13-11-30(12-14-31)20-5-3-4-10-26-20;3-2(4,5)1(6)7/h3-10,16,19H,2,11-15H2,1H3,(H,27,28,29);(H,6,7)
InChIKeyPVFOZZZFBRUECY-UHFFFAOYSA-N
XLogP4.22
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.00
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-7-ethyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-7-ethyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24891876) is 5-[(4-chlorophenyl)methyl]-7-ethyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-7-ethyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-7-ethyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is CCC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Cl)cc2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-7-ethyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is PVFOZZZFBRUECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O.C2HF3O2/c1-2-19-24(33)32(15-17-6-8-18(25)9-7-17)21-22(29-19)27-16-28-23(21)31-13-11-30(12-14-31)20-5-3-4-10-26-20;3-2(4,5)1(6)7/h3-10,16,19H,2,11-15H2,1H3,(H,27,28,29);(H,6,7).
What are the key properties of 5-[(4-chlorophenyl)methyl]-7-ethyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
5-[(4-chlorophenyl)methyl]-7-ethyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 578.00 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-7-ethyl-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).