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

C27H28F3N5O5 — CID 24891878

IUPAC7-benzyl-5-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C(=O)C(Cc3ccccc3)Nc3ncnc(N4CCOCC4)c32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N5O3.C2HF3O2/c1-32-20-9-7-19(8-10-20)16-30-22-23(26-17-27-24(22)29-11-13-33-14-12-29)28-21(25(30)31)15-18-5-3-2-4-6-18;3-2(4,5)1(6)7/h2-10,17,21H,11-16H2,1H3,(H,26,27,28);(H,6,7)
InChIKeyQKFTZJLUMTWIFC-UHFFFAOYSA-N
MW559.55 g/mol
LogP3.53
Rot. Bonds6

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

7-benzyl-5-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 24891878) has the molecular formula C27H28F3N5O5 and a molecular weight of 559.55 g/mol. Its IUPAC name is 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-benzyl-5-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
PubChem CID24891878
Molecular FormulaC27H28F3N5O5
Molecular Weight559.55 g/mol
Exact Mass559.20
IUPAC Name7-benzyl-5-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2C(=O)C(Cc3ccccc3)Nc3ncnc(N4CCOCC4)c32)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N5O3.C2HF3O2/c1-32-20-9-7-19(8-10-20)16-30-22-23(26-17-27-24(22)29-11-13-33-14-12-29)28-21(25(30)31)15-18-5-3-2-4-6-18;3-2(4,5)1(6)7/h2-10,17,21H,11-16H2,1H3,(H,26,27,28);(H,6,7)
InChIKeyQKFTZJLUMTWIFC-UHFFFAOYSA-N
XLogP3.53
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16122691
(2S)-2-[[2-(diethylamino)-5-[ethyl(morpholine-4-carbonyl)amino]pyrimidin-4-yl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 16678942
8-[(4-Fluorophenyl)methyl]-6-(4-methoxyphenyl)-2-piperazin-1-ylpteridin-7-one
CID 3234332
7-Benzyl-5-[(4-methoxyphenyl)methyl]-4-piperidin-1-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891846
7-Ethyl-5-[(4-methoxyphenyl)methyl]-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891850
5-[(4-Methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-pyridin-2-ylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24891882
5-[(4-Methoxyphenyl)methyl]-7-(2-methylpropyl)-4-(4-phenylpiperazin-1-yl)-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid
CID 24892513
(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527746
(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527787
(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44527805
(2S)-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
CID 44528014
(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44528122

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid (CID 24891878) is 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is COc1ccc(CN2C(=O)C(Cc3ccccc3)Nc3ncnc(N4CCOCC4)c32)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is QKFTZJLUMTWIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3.C2HF3O2/c1-32-20-9-7-19(8-10-20)16-30-22-23(26-17-27-24(22)29-11-13-33-14-12-29)28-21(25(30)31)15-18-5-3-2-4-6-18;3-2(4,5)1(6)7/h2-10,17,21H,11-16H2,1H3,(H,26,27,28);(H,6,7).
What are the key properties of 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid?
7-benzyl-5-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 559.55 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-5-[(4-methoxyphenyl)methyl]-4-morpholin-4-yl-7,8-dihydropteridin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24891878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).