7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C21H16F4N4 — CID 46290431

IUPAC7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(-c2ccc(F)cc2)c2ncnc(Nc3cccc(C(F)(F)F)c3)c12
InChIInChI=1S/C21H16F4N4/c1-12-13(2)29(17-8-6-15(22)7-9-17)20-18(12)19(26-11-27-20)28-16-5-3-4-14(10-16)21(23,24)25/h3-11H,1-2H3,(H,26,27,28)
InChIKeyBLGJDVALRMYNLE-UHFFFAOYSA-N
MW400.38 g/mol
LogP5.94
Rot. Bonds3

About 7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 46290431) has the molecular formula C21H16F4N4 and a molecular weight of 400.38 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID46290431
Molecular FormulaC21H16F4N4
Molecular Weight400.38 g/mol
Exact Mass400.13
IUPAC Name7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(-c2ccc(F)cc2)c2ncnc(Nc3cccc(C(F)(F)F)c3)c12
InChIInChI=1S/C21H16F4N4/c1-12-13(2)29(17-8-6-15(22)7-9-17)20-18(12)19(26-11-27-20)28-16-5-3-4-14(10-16)21(23,24)25/h3-11H,1-2H3,(H,26,27,28)
InChIKeyBLGJDVALRMYNLE-UHFFFAOYSA-N
XLogP5.94
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.38
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 50765490
N-(2-chloro-4-fluorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 50765472
N-(2,5-difluorophenyl)-7-(4-fluorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 46290442
6-N-(4-fluorophenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148458
7-(3,5-difluorophenyl)-N-(3,5-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 46290416
7-(3,4-difluorophenyl)-N-(3,4-dimethoxyphenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 46290375
N-(3-methoxyphenyl)-5,6-dimethyl-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4971439
4-N-(2,4-difluorophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148529
1-[4-[[7-(3-chlorophenyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
CID 46290443
N-[3-(trifluoromethyl)phenyl]-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
CID 20910278
4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148508
7-(3,4-difluorophenyl)-5,6-dimethyl-N-[(3-methylphenyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 46290389

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 46290431) is 7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is Cc1c(C)n(-c2ccc(F)cc2)c2ncnc(Nc3cccc(C(F)(F)F)c3)c12.
What is the InChIKey of 7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BLGJDVALRMYNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4/c1-12-13(2)29(17-8-6-15(22)7-9-17)20-18(12)19(26-11-27-20)28-16-5-3-4-14(10-16)21(23,24)25/h3-11H,1-2H3,(H,26,27,28).
What are the key properties of 7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 400.38 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-5,6-dimethyl-N-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 46290431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).