3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide

C11H10ClF5N6 — CID 122616711

IUPAC3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1nc(CCC(F)(F)C(F)(F)F)nc2c1c(Cl)nn2C
InChIInChI=1S/C11H10ClF5N6/c1-23-9-5(7(12)22-23)6(8(18)19)20-4(21-9)2-3-10(13,14)11(15,16)17/h2-3H2,1H3,(H3,18,19)
InChIKeyRUCRMHBLBSFLDU-UHFFFAOYSA-N
MW356.69 g/mol
LogP2.43
Rot. Bonds4

About 3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide

3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide (PubChem CID 122616711) has the molecular formula C11H10ClF5N6 and a molecular weight of 356.69 g/mol. Its IUPAC name is 3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide.

Molecular Properties

Compound Name3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide
PubChem CID122616711
Molecular FormulaC11H10ClF5N6
Molecular Weight356.69 g/mol
Exact Mass356.06
IUPAC Name3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1nc(CCC(F)(F)C(F)(F)F)nc2c1c(Cl)nn2C
InChIInChI=1S/C11H10ClF5N6/c1-23-9-5(7(12)22-23)6(8(18)19)20-4(21-9)2-3-10(13,14)11(15,16)17/h2-3H2,1H3,(H3,18,19)
InChIKeyRUCRMHBLBSFLDU-UHFFFAOYSA-N
XLogP2.43
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.69
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

7-methyl-2-(3,3,4,4,4-pentafluorobutyl)pyrrolo[2,3-d]pyrimidine-4-carboximidamide
CID 122616751
5-(3,3,4,4,4-pentafluorobutyl)-3-(trideuteriomethyl)triazolo[4,5-d]pyrimidine-7-carboximidamide
CID 122616759
6-chloro-1-(3,3,4,4,4-pentafluorobutyl)indazole-3-carboximidamide
CID 86678973
1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide
CID 86678983
2-methoxy-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-6-carboximidamide
CID 118561727
5-fluoro-1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridine-3-carboximidamide
CID 86715168
3-ethyl-8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazine-6-carboximidamide
CID 118566917
1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridine-3-carboximidamide
CID 86679010
3,5-diamino-6-chloropyrazine-2-carboximidamide
CID 143760952
9-(2-hydroxyethyl)-2-(trifluoromethyl)purine-6-carboximidamide
CID 161053550
4-fluoro-2-methylindazole-3-carboximidamide
CID 84719847
5-amino-1-methyltriazole-4-carboximidamide;hydrochloride
CID 136981735

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
The IUPAC name of 3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide (CID 122616711) is 3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide.
What is the SMILES notation for 3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
The canonical SMILES for 3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide is [H]/N=C(\N)c1nc(CCC(F)(F)C(F)(F)F)nc2c1c(Cl)nn2C.
What is the InChIKey of 3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
The InChIKey is RUCRMHBLBSFLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF5N6/c1-23-9-5(7(12)22-23)6(8(18)19)20-4(21-9)2-3-10(13,14)11(15,16)17/h2-3H2,1H3,(H3,18,19).
What are the key properties of 3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide?
3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide has a molecular weight of 356.69 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidine-4-carboximidamide is sourced from PubChem (CID 122616711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).