7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C21H15F4N9O — CID 134518630

IUPAC7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1nc(C(F)(F)F)ncc1-c1cn(Cc2cn(-c3ccccc3F)nn2)c2ncnc(N)c12
InChIInChI=1S/C21H15F4N9O/c1-35-19-12(6-27-20(30-19)21(23,24)25)13-9-33(18-16(13)17(26)28-10-29-18)7-11-8-34(32-31-11)15-5-3-2-4-14(15)22/h2-6,8-10H,7H2,1H3,(H2,26,28,29)
InChIKeyLCPPETGQMQVWQS-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.27
Rot. Bonds5

About 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine

7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134518630) has the molecular formula C21H15F4N9O and a molecular weight of 485.41 g/mol. Its IUPAC name is 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134518630
Molecular FormulaC21H15F4N9O
Molecular Weight485.41 g/mol
Exact Mass485.13
IUPAC Name7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1nc(C(F)(F)F)ncc1-c1cn(Cc2cn(-c3ccccc3F)nn2)c2ncnc(N)c12
InChIInChI=1S/C21H15F4N9O/c1-35-19-12(6-27-20(30-19)21(23,24)25)13-9-33(18-16(13)17(26)28-10-29-18)7-11-8-34(32-31-11)15-5-3-2-4-14(15)22/h2-6,8-10H,7H2,1H3,(H2,26,28,29)
InChIKeyLCPPETGQMQVWQS-UHFFFAOYSA-N
XLogP3.27
TPSA122.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(4-methoxypyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518878
7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518795
5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134535758
7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134528385
N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide
CID 134536184
5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518718
7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 142354847
1-[[1-(2-fluorophenyl)triazol-4-yl]methyl]benzimidazole
CID 122196144
7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]propyl]-5-(5-fluoro-2-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518594
1-[5-[4-amino-7-[1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-5-yl]thiophen-2-yl]ethanone
CID 154023733
5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518645
5-cyclopropyl-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]ethyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518575

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 134518630) is 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1nc(C(F)(F)F)ncc1-c1cn(Cc2cn(-c3ccccc3F)nn2)c2ncnc(N)c12.
What is the InChIKey of 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LCPPETGQMQVWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N9O/c1-35-19-12(6-27-20(30-19)21(23,24)25)13-9-33(18-16(13)17(26)28-10-29-18)7-11-8-34(32-31-11)15-5-3-2-4-14(15)22/h2-6,8-10H,7H2,1H3,(H2,26,28,29).
What are the key properties of 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 485.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134518630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).