7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide

C12H12F5N5 — CID 122616751

IUPAC7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1nc(CCC(F)(F)C(F)(F)F)nc2c1ccn2C
InChIInChI=1S/C12H12F5N5/c1-22-5-3-6-8(9(18)19)20-7(21-10(6)22)2-4-11(13,14)12(15,16)17/h3,5H,2,4H2,1H3,(H3,18,19)
InChIKeyXDVVCOBMZALKSG-UHFFFAOYSA-N
MW321.25 g/mol
LogP2.38
Rot. Bonds4

About 7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide

7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide (PubChem CID 122616751) has the molecular formula C12H12F5N5 and a molecular weight of 321.25 g/mol. Its IUPAC name is 7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide.

Molecular Properties

Compound Name7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide
PubChem CID122616751
Molecular FormulaC12H12F5N5
Molecular Weight321.25 g/mol
Exact Mass321.10
IUPAC Name7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1nc(CCC(F)(F)C(F)(F)F)nc2c1ccn2C
InChIInChI=1S/C12H12F5N5/c1-22-5-3-6-8(9(18)19)20-7(21-10(6)22)2-4-11(13,14)12(15,16)17/h3,5H,2,4H2,1H3,(H3,18,19)
InChIKeyXDVVCOBMZALKSG-UHFFFAOYSA-N
XLogP2.38
TPSA80.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide
CID 122616711
5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide
CID 122616759
1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide
CID 86678983
6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carboximidamide
CID 86678973
5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide
CID 86715168
2-methoxy-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-6-carboximidamide
CID 118561727
1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridine-3-carboximidamide
CID 86679010
3-ethyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-6-carboximidamide
CID 118566917
2-imino-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]ethanamine
CID 157110168
2-(2-methoxyethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyridine-8-carboximidamide
CID 82565906
2-[(3-fluoro-4-pyridinyl)methyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 175868322
3-methylisoquinoline-1-carboximidamide
CID 82573405

Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide?
The IUPAC name of 7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide (CID 122616751) is 7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide.
What is the SMILES notation for 7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide?
The canonical SMILES for 7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide is [H]/N=C(\N)c1nc(CCC(F)(F)C(F)(F)F)nc2c1ccn2C.
What is the InChIKey of 7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide?
The InChIKey is XDVVCOBMZALKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5N5/c1-22-5-3-6-8(9(18)19)20-7(21-10(6)22)2-4-11(13,14)12(15,16)17/h3,5H,2,4H2,1H3,(H3,18,19).
What are the key properties of 7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide?
7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide has a molecular weight of 321.25 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide is sourced from PubChem (CID 122616751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).