N-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

C22H18F7N7 — CID 121357941

IUPACN-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(F)(F)C(F)(F)C(F)(F)F)n3)c2)cn1
InChIInChI=1S/C22H18F7N7/c1-35-10-15(7-32-35)13-4-3-5-14(6-13)18-30-9-17(16-8-33-36(2)11-16)19(34-18)31-12-20(23,24)21(25,26)22(27,28)29/h3-11H,12H2,1-2H3,(H,30,31,34)
InChIKeyAFDWVDIRGUOXSE-UHFFFAOYSA-N
MW513.42 g/mol
LogP5.19
Rot. Bonds7

About N-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

N-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357941) has the molecular formula C22H18F7N7 and a molecular weight of 513.42 g/mol. Its IUPAC name is N-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID121357941
Molecular FormulaC22H18F7N7
Molecular Weight513.42 g/mol
Exact Mass513.15
IUPAC NameN-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(F)(F)C(F)(F)C(F)(F)F)n3)c2)cn1
InChIInChI=1S/C22H18F7N7/c1-35-10-15(7-32-35)13-4-3-5-14(6-13)18-30-9-17(16-8-33-36(2)11-16)19(34-18)31-12-20(23,24)21(25,26)22(27,28)29/h3-11H,12H2,1-2H3,(H,30,31,34)
InChIKeyAFDWVDIRGUOXSE-UHFFFAOYSA-N
XLogP5.19
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 121357941) is N-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NCC(F)(F)C(F)(F)C(F)(F)F)n3)c2)cn1.
What is the InChIKey of N-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is AFDWVDIRGUOXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F7N7/c1-35-10-15(7-32-35)13-4-3-5-14(6-13)18-30-9-17(16-8-33-36(2)11-16)19(34-18)31-12-20(23,24)21(25,26)22(27,28)29/h3-11H,12H2,1-2H3,(H,30,31,34).
What are the key properties of N-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 513.42 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,3,3,4,4,4-heptafluorobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121357941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).