5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine

C14H17BrF2N6 — CID 166452159

IUPAC5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine
SMILESFC(F)CN1CCC(n2cc(Nc3ncc(Br)cn3)cn2)CC1
InChIInChI=1S/C14H17BrF2N6/c15-10-5-18-14(19-6-10)21-11-7-20-23(8-11)12-1-3-22(4-2-12)9-13(16)17/h5-8,12-13H,1-4,9H2,(H,18,19,21)
InChIKeyALSHYYUNRJVZDP-UHFFFAOYSA-N
MW387.23 g/mol
LogP3.08
Rot. Bonds5

About 5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine

5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine (PubChem CID 166452159) has the molecular formula C14H17BrF2N6 and a molecular weight of 387.23 g/mol. Its IUPAC name is 5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine
PubChem CID166452159
Molecular FormulaC14H17BrF2N6
Molecular Weight387.23 g/mol
Exact Mass386.07
IUPAC Name5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine
SMILESFC(F)CN1CCC(n2cc(Nc3ncc(Br)cn3)cn2)CC1
InChIInChI=1S/C14H17BrF2N6/c15-10-5-18-14(19-6-10)21-11-7-20-23(8-11)12-1-3-22(4-2-12)9-13(16)17/h5-8,12-13H,1-4,9H2,(H,18,19,21)
InChIKeyALSHYYUNRJVZDP-UHFFFAOYSA-N
XLogP3.08
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine (CID 166452159) is 5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine is FC(F)CN1CCC(n2cc(Nc3ncc(Br)cn3)cn2)CC1.
What is the InChIKey of 5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine?
The InChIKey is ALSHYYUNRJVZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF2N6/c15-10-5-18-14(19-6-10)21-11-7-20-23(8-11)12-1-3-22(4-2-12)9-13(16)17/h5-8,12-13H,1-4,9H2,(H,18,19,21).
What are the key properties of 5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine?
5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine has a molecular weight of 387.23 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-[1-(2,2-difluoroethyl)piperidin-4-yl]pyrazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 166452159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).