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

C23H21F3N4 — CID 4172529

IUPACN-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)CNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4/c1-15(2)12-27-21-20-19(16-7-4-3-5-8-16)13-30(22(20)29-14-28-21)18-10-6-9-17(11-18)23(24,25)26/h3-11,13-15H,12H2,1-2H3,(H,27,28,29)
InChIKeyHWJNFJGEILFOHN-UHFFFAOYSA-N
MW410.44 g/mol
LogP6.17
Rot. Bonds5

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

N-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 4172529) has the molecular formula C23H21F3N4 and a molecular weight of 410.44 g/mol. Its IUPAC name is N-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID4172529
Molecular FormulaC23H21F3N4
Molecular Weight410.44 g/mol
Exact Mass410.17
IUPAC NameN-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC(C)CNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N4/c1-15(2)12-27-21-20-19(16-7-4-3-5-8-16)13-30(22(20)29-14-28-21)18-10-6-9-17(11-18)23(24,25)26/h3-11,13-15H,12H2,1-2H3,(H,27,28,29)
InChIKeyHWJNFJGEILFOHN-UHFFFAOYSA-N
XLogP6.17
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.44
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N',N'-dimethyl-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 4750329
7-(4-fluorophenyl)-N-(2-methylpropyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 3375228
4-N,4-N-dimethyl-1-N-[5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 4198532
N-(2-ethoxyphenyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 4661086
N-(2,2-dimethoxyethyl)-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4125132
N-benzyl-5,7-diphenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 3523813
7-(3-methylphenyl)-5-phenyl-N-(4-propan-2-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 4188829
N-[(3-chlorophenyl)methyl]-7-(3-methylphenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4558589
7-(4-methylphenyl)-5-phenyl-N-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 4083194
4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine
CID 4629918
N'-[7-(4-chlorophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 51064985
4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidine
CID 27537562

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 4172529) is N-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is CC(C)CNc1ncnc2c1c(-c1ccccc1)cn2-c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HWJNFJGEILFOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4/c1-15(2)12-27-21-20-19(16-7-4-3-5-8-16)13-30(22(20)29-14-28-21)18-10-6-9-17(11-18)23(24,25)26/h3-11,13-15H,12H2,1-2H3,(H,27,28,29).
What are the key properties of N-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?
N-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 410.44 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-5-phenyl-7-[3-(trifluoromethyl)phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 4172529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).