N-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C16H15F3N4O — CID 110431070

IUPACN-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccccc1CNc1nc(C(F)(F)F)nc2[nH]c(C)cc12
InChIInChI=1S/C16H15F3N4O/c1-9-7-11-13(20-8-10-5-3-4-6-12(10)24-2)22-15(16(17,18)19)23-14(11)21-9/h3-7H,8H2,1-2H3,(H2,20,21,22,23)
InChIKeyWHLFJNBYUPYISY-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.91
Rot. Bonds4

About N-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 110431070) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID110431070
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC NameN-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccccc1CNc1nc(C(F)(F)F)nc2[nH]c(C)cc12
InChIInChI=1S/C16H15F3N4O/c1-9-7-11-13(20-8-10-5-3-4-6-12(10)24-2)22-15(16(17,18)19)23-14(11)21-9/h3-7H,8H2,1-2H3,(H2,20,21,22,23)
InChIKeyWHLFJNBYUPYISY-UHFFFAOYSA-N
XLogP3.91
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110431121
6-methyl-N-(2-phenylethyl)-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430884
6-methyl-N-phenyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430600
2-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 110430317
6-methyl-N-[(1-methylimidazol-2-yl)methyl]-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430777
4-N-[(2-methoxyphenyl)methyl]-2-methyl-1H-imidazole-4,5-diamine
CID 55012041
N-benzyl-6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-amine
CID 21003392
N-[(3,4-dimethoxyphenyl)methyl]-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430805
N-[(2,6-dimethoxyphenyl)methyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 164985861
3-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenol
CID 110430753
methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 110431226
6-N-[(2-methoxyphenyl)methyl]-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717295

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 110431070) is N-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is COc1ccccc1CNc1nc(C(F)(F)F)nc2[nH]c(C)cc12.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WHLFJNBYUPYISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O/c1-9-7-11-13(20-8-10-5-3-4-6-12(10)24-2)22-15(16(17,18)19)23-14(11)21-9/h3-7H,8H2,1-2H3,(H2,20,21,22,23).
What are the key properties of N-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 336.32 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 110431070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).