3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine

C16H16F3N5 — CID 110431058

IUPAC3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
SMILESCc1cc2c(Nc3cccc(N(C)C)c3)nc(C(F)(F)F)nc2[nH]1
InChIInChI=1S/C16H16F3N5/c1-9-7-12-13(20-9)22-15(16(17,18)19)23-14(12)21-10-5-4-6-11(8-10)24(2)3/h4-8H,1-3H3,(H2,20,21,22,23)
InChIKeyOFBKUAQNXJMTJV-UHFFFAOYSA-N
MW335.33 g/mol
LogP4.09
Rot. Bonds3

About 3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine

3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine (PubChem CID 110431058) has the molecular formula C16H16F3N5 and a molecular weight of 335.33 g/mol. Its IUPAC name is 3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
PubChem CID110431058
Molecular FormulaC16H16F3N5
Molecular Weight335.33 g/mol
Exact Mass335.14
IUPAC Name3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
SMILESCc1cc2c(Nc3cccc(N(C)C)c3)nc(C(F)(F)F)nc2[nH]1
InChIInChI=1S/C16H16F3N5/c1-9-7-12-13(20-9)22-15(16(17,18)19)23-14(12)21-10-5-4-6-11(8-10)24(2)3/h4-8H,1-3H3,(H2,20,21,22,23)
InChIKeyOFBKUAQNXJMTJV-UHFFFAOYSA-N
XLogP4.09
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-N-phenyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430600
3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol
CID 110430753
4-methyl-2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol
CID 110430911
methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 110431226
4-N-[3-(dimethylamino)phenyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772648
6-methyl-N-(2-phenylethyl)-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430884
2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430726
2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 110430317
N-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110431121
1-N-(6-hydrazinyl-5-methylpyrimidin-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 113297977
N-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110431070
1-N-[6-fluoro-2-(trifluoromethyl)quinazolin-4-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 110434640

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine?
The IUPAC name of 3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine (CID 110431058) is 3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine is Cc1cc2c(Nc3cccc(N(C)C)c3)nc(C(F)(F)F)nc2[nH]1.
What is the InChIKey of 3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine?
The InChIKey is OFBKUAQNXJMTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5/c1-9-7-12-13(20-9)22-15(16(17,18)19)23-14(12)21-10-5-4-6-11(8-10)24(2)3/h4-8H,1-3H3,(H2,20,21,22,23).
What are the key properties of 3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine?
3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine has a molecular weight of 335.33 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-dimethyl-1-N-[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine is sourced from PubChem (CID 110431058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).