6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine

C28H22F4N6O — CID 69035271

IUPAC6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine
SMILESFc1ccc(-c2cnc3nc(NCc4cccc(COc5ccccc5)c4)nc(NCC(F)(F)F)c3n2)cc1
InChIInChI=1S/C28H22F4N6O/c29-21-11-9-20(10-12-21)23-15-33-25-24(36-23)26(35-17-28(30,31)32)38-27(37-25)34-14-18-5-4-6-19(13-18)16-39-22-7-2-1-3-8-22/h1-13,15H,14,16-17H2,(H2,33,34,35,37,38)
InChIKeyCROVSKNNILVUDS-UHFFFAOYSA-N
MW534.52 g/mol
LogP6.39
Rot. Bonds9

About 6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine

6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine (PubChem CID 69035271) has the molecular formula C28H22F4N6O and a molecular weight of 534.52 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine
PubChem CID69035271
Molecular FormulaC28H22F4N6O
Molecular Weight534.52 g/mol
Exact Mass534.18
IUPAC Name6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine
SMILESFc1ccc(-c2cnc3nc(NCc4cccc(COc5ccccc5)c4)nc(NCC(F)(F)F)c3n2)cc1
InChIInChI=1S/C28H22F4N6O/c29-21-11-9-20(10-12-21)23-15-33-25-24(36-23)26(35-17-28(30,31)32)38-27(37-25)34-14-18-5-4-6-19(13-18)16-39-22-7-2-1-3-8-22/h1-13,15H,14,16-17H2,(H2,33,34,35,37,38)
InChIKeyCROVSKNNILVUDS-UHFFFAOYSA-N
XLogP6.39
TPSA84.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine with MolForge

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Related Compounds

2-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine
CID 69033240
6-(4-fluorophenyl)-2-N-[(5-phenylthiophen-3-yl)methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine
CID 69033252
6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine
CID 58016703
6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine
CID 57445971
3-(4-fluorophenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2,4-oxadiazol-5-amine
CID 154866240
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453
4-N-methyl-6-[(3-phenylmethoxyanilino)methyl]pteridine-2,4-diamine
CID 142202151
5-(4-fluorophenyl)-1-(2-methoxyethyl)-N-[(3-phenylmethoxyphenyl)methyl]imidazol-2-amine
CID 4539990
4-fluoro-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54796489
N-benzyl-3-phenylmethoxyaniline
CID 54801332
1-fluoro-4-(phenoxymethyl)benzene
CID 957495
ethane;4-N-methyl-6-[(3-phenylmethoxyanilino)methyl]pteridine-2,4-diamine
CID 142202150

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine?
The IUPAC name of 6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine (CID 69035271) is 6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine.
What is the SMILES notation for 6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine?
The canonical SMILES for 6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine is Fc1ccc(-c2cnc3nc(NCc4cccc(COc5ccccc5)c4)nc(NCC(F)(F)F)c3n2)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine?
The InChIKey is CROVSKNNILVUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4N6O/c29-21-11-9-20(10-12-21)23-15-33-25-24(36-23)26(35-17-28(30,31)32)38-27(37-25)34-14-18-5-4-6-19(13-18)16-39-22-7-2-1-3-8-22/h1-13,15H,14,16-17H2,(H2,33,34,35,37,38).
What are the key properties of 6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine?
6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine has a molecular weight of 534.52 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine is sourced from PubChem (CID 69035271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).