3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

C23H27F3N6 — CID 155121780

IUPAC3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCc1cc(Nc2cc(NC3CCCNC3)nc3c(C4CCC4)cnn23)cc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N6/c1-14-8-16(23(24,25)26)10-18(9-14)30-21-11-20(29-17-6-3-7-27-12-17)31-22-19(13-28-32(21)22)15-4-2-5-15/h8-11,13,15,17,27,30H,2-7,12H2,1H3,(H,29,31)
InChIKeyINMLJVUYDSIVES-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.23
Rot. Bonds5

About 3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine

3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 155121780) has the molecular formula C23H27F3N6 and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID155121780
Molecular FormulaC23H27F3N6
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Name3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine
SMILESCc1cc(Nc2cc(NC3CCCNC3)nc3c(C4CCC4)cnn23)cc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N6/c1-14-8-16(23(24,25)26)10-18(9-14)30-21-11-20(29-17-6-3-7-27-12-17)31-22-19(13-28-32(21)22)15-4-2-5-15/h8-11,13,15,17,27,30H,2-7,12H2,1H3,(H,29,31)
InChIKeyINMLJVUYDSIVES-UHFFFAOYSA-N
XLogP5.23
TPSA66.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine (CID 155121780) is 3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is Cc1cc(Nc2cc(NC3CCCNC3)nc3c(C4CCC4)cnn23)cc(C(F)(F)F)c1.
What is the InChIKey of 3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is INMLJVUYDSIVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6/c1-14-8-16(23(24,25)26)10-18(9-14)30-21-11-20(29-17-6-3-7-27-12-17)31-22-19(13-28-32(21)22)15-4-2-5-15/h8-11,13,15,17,27,30H,2-7,12H2,1H3,(H,29,31).
What are the key properties of 3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine?
3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 444.51 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-7-N-[3-methyl-5-(trifluoromethyl)phenyl]-5-N-piperidin-3-ylpyrazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 155121780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).