6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine

C21H24F3N7 — CID 71516592

IUPAC6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESNCC(c1ccc(C(F)(F)F)cc1)C1CCN(c2ncnc(N)c2-c2cn[nH]c2)CC1
InChIInChI=1S/C21H24F3N7/c22-21(23,24)16-3-1-13(2-4-16)17(9-25)14-5-7-31(8-6-14)20-18(15-10-29-30-11-15)19(26)27-12-28-20/h1-4,10-12,14,17H,5-9,25H2,(H,29,30)(H2,26,27,28)
InChIKeyCBGPEGDCORSVLT-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.43
Rot. Bonds5

About 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine

6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (PubChem CID 71516592) has the molecular formula C21H24F3N7 and a molecular weight of 431.47 g/mol. Its IUPAC name is 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
PubChem CID71516592
Molecular FormulaC21H24F3N7
Molecular Weight431.47 g/mol
Exact Mass431.20
IUPAC Name6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
SMILESNCC(c1ccc(C(F)(F)F)cc1)C1CCN(c2ncnc(N)c2-c2cn[nH]c2)CC1
InChIInChI=1S/C21H24F3N7/c22-21(23,24)16-3-1-13(2-4-16)17(9-25)14-5-7-31(8-6-14)20-18(15-10-29-30-11-15)19(26)27-12-28-20/h1-4,10-12,14,17H,5-9,25H2,(H,29,30)(H2,26,27,28)
InChIKeyCBGPEGDCORSVLT-UHFFFAOYSA-N
XLogP3.43
TPSA109.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine (CID 71516592) is 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine is NCC(c1ccc(C(F)(F)F)cc1)C1CCN(c2ncnc(N)c2-c2cn[nH]c2)CC1.
What is the InChIKey of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is CBGPEGDCORSVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7/c22-21(23,24)16-3-1-13(2-4-16)17(9-25)14-5-7-31(8-6-14)20-18(15-10-29-30-11-15)19(26)27-12-28-20/h1-4,10-12,14,17H,5-9,25H2,(H,29,30)(H2,26,27,28).
What are the key properties of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine?
6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 431.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 71516592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).