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

C21H15BrF4N6 — CID 69033240

IUPAC2-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine
SMILESFc1ccc(-c2cnc3nc(NCc4cccc(Br)c4)nc(NCC(F)(F)F)c3n2)cc1
InChIInChI=1S/C21H15BrF4N6/c22-14-3-1-2-12(8-14)9-28-20-31-18-17(19(32-20)29-11-21(24,25)26)30-16(10-27-18)13-4-6-15(23)7-5-13/h1-8,10H,9,11H2,(H2,27,28,29,31,32)
InChIKeyPCILWPCAWYJXTI-UHFFFAOYSA-N
MW507.29 g/mol
LogP5.57
Rot. Bonds6

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

2-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine (PubChem CID 69033240) has the molecular formula C21H15BrF4N6 and a molecular weight of 507.29 g/mol. Its IUPAC name is 2-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine
PubChem CID69033240
Molecular FormulaC21H15BrF4N6
Molecular Weight507.29 g/mol
Exact Mass506.05
IUPAC Name2-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine
SMILESFc1ccc(-c2cnc3nc(NCc4cccc(Br)c4)nc(NCC(F)(F)F)c3n2)cc1
InChIInChI=1S/C21H15BrF4N6/c22-14-3-1-2-12(8-14)9-28-20-31-18-17(19(32-20)29-11-21(24,25)26)30-16(10-27-18)13-4-6-15(23)7-5-13/h1-8,10H,9,11H2,(H2,27,28,29,31,32)
InChIKeyPCILWPCAWYJXTI-UHFFFAOYSA-N
XLogP5.57
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.29
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-(4-fluorophenyl)-2-N-[[3-(phenoxymethyl)phenyl]methyl]-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine
CID 69035271
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
N-[(3-bromophenyl)methyl]-6-(2,2,2-trifluoroethoxy)pyridin-3-amine
CID 43677154
6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine
CID 57445971
4-N-[(3-bromophenyl)methyl]-6-morpholin-4-yl-2-N-(2,2,2-trifluoroethyl)-1,3,5-triazine-2,4-diamine
CID 134108238
4-(1-aminoethyl)benzenesulfonamide;6-(4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;6-(4-fluorophenyl)-2-methylsulfinyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine;4-[1-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pteridin-2-yl]amino]ethyl]benzenesulfonamide;methane
CID 161378381
4-[[[8-(4-fluorophenyl)-5-(2,2,2-trifluoroethylamino)-7λ3-ioda-2,4-diazabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaen-3-yl]amino]methyl]benzenesulfonamide
CID 143706583
2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 67163408
5-bromo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 63871875
N-[(3-bromophenyl)methyl]-5-(4-fluorophenyl)-1-(2-methoxyethyl)imidazol-2-amine
CID 5042199
6-bromo-N-[(3-bromophenyl)methyl]pyridin-2-amine
CID 63961950

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine?
The IUPAC name of 2-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine (CID 69033240) is 2-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine.
What is the SMILES notation for 2-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine?
The canonical SMILES for 2-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine is Fc1ccc(-c2cnc3nc(NCc4cccc(Br)c4)nc(NCC(F)(F)F)c3n2)cc1.
What is the InChIKey of 2-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine?
The InChIKey is PCILWPCAWYJXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF4N6/c22-14-3-1-2-12(8-14)9-28-20-31-18-17(19(32-20)29-11-21(24,25)26)30-16(10-27-18)13-4-6-15(23)7-5-13/h1-8,10H,9,11H2,(H2,27,28,29,31,32).
What are the key properties of 2-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine?
2-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine has a molecular weight of 507.29 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-bromophenyl)methyl]-6-(4-fluorophenyl)-4-N-(2,2,2-trifluoroethyl)pteridine-2,4-diamine is sourced from PubChem (CID 69033240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).