7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C22H19F4N9 — CID 148565372

IUPAC7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC(C(/C=N/c1ccccc1F)=NN)n1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnc21
InChIInChI=1S/C22H19F4N9/c1-2-17(16(34-28)9-29-15-6-4-3-5-14(15)23)35-10-13(18-19(27)32-11-33-20(18)35)12-7-30-21(31-8-12)22(24,25)26/h3-11,17H,2,28H2,1H3,(H2,27,32,33)/b29-9+,34-16?
InChIKeyNVBQMGSONIMHLL-BUQXXPQUSA-N
MW485.45 g/mol
LogP4.30
Rot. Bonds6

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

7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 148565372) has the molecular formula C22H19F4N9 and a molecular weight of 485.45 g/mol. Its IUPAC name is 7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID148565372
Molecular FormulaC22H19F4N9
Molecular Weight485.45 g/mol
Exact Mass485.17
IUPAC Name7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCC(C(/C=N/c1ccccc1F)=NN)n1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnc21
InChIInChI=1S/C22H19F4N9/c1-2-17(16(34-28)9-29-15-6-4-3-5-14(15)23)35-10-13(18-19(27)32-11-33-20(18)35)12-7-30-21(31-8-12)22(24,25)26/h3-11,17H,2,28H2,1H3,(H2,27,32,33)/b29-9+,34-16?
InChIKeyNVBQMGSONIMHLL-BUQXXPQUSA-N
XLogP4.30
TPSA133.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-7-[1-(2,3-difluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 147997770
7-[1-[1-(2,4-difluorophenyl)pyrazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518596
5-[4-(2-fluorophenyl)imino-3-hydrazinylidenebutan-2-yl]-N'-methanimidoyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboximidamide
CID 162608260
3-(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-5-fluorophenol
CID 129147459
4-amino-7-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 134518662
7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 142354847
(2R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-phenylethanol
CID 44565856
5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518645
2-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]propane-1,3-diol
CID 19597498
4-amino-7-[(1R)-1-[1-(2,3-difluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 134518614
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
4-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 19597475

Frequently Asked Questions

What is the IUPAC name of 7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 148565372) is 7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CCC(C(/C=N/c1ccccc1F)=NN)n1cc(-c2cnc(C(F)(F)F)nc2)c2c(N)ncnc21.
What is the InChIKey of 7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is NVBQMGSONIMHLL-BUQXXPQUSA-N. The full InChI is InChI=1S/C22H19F4N9/c1-2-17(16(34-28)9-29-15-6-4-3-5-14(15)23)35-10-13(18-19(27)32-11-33-20(18)35)12-7-30-21(31-8-12)22(24,25)26/h3-11,17H,2,28H2,1H3,(H2,27,32,33)/b29-9+,34-16?.
What are the key properties of 7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 485.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(2-fluorophenyl)imino-2-hydrazinylidenepentan-3-yl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 148565372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).