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

C22H26F3N7 — CID 89442468

IUPAC6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2c(N)ncnc2N2CCC(C(CN)c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C22H26F3N7/c1-31-12-16(11-30-31)19-20(27)28-13-29-21(19)32-8-6-15(7-9-32)18(10-26)14-2-4-17(5-3-14)22(23,24)25/h2-5,11-13,15,18H,6-10,26H2,1H3,(H2,27,28,29)
InChIKeyZFRRPTYEXATFLA-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.44
Rot. Bonds5

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

6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine (PubChem CID 89442468) has the molecular formula C22H26F3N7 and a molecular weight of 445.49 g/mol. Its IUPAC name is 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine
PubChem CID89442468
Molecular FormulaC22H26F3N7
Molecular Weight445.49 g/mol
Exact Mass445.22
IUPAC Name6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2c(N)ncnc2N2CCC(C(CN)c3ccc(C(F)(F)F)cc3)CC2)cn1
InChIInChI=1S/C22H26F3N7/c1-31-12-16(11-30-31)19-20(27)28-13-29-21(19)32-8-6-15(7-9-32)18(10-26)14-2-4-17(5-3-14)22(23,24)25/h2-5,11-13,15,18H,6-10,26H2,1H3,(H2,27,28,29)
InChIKeyZFRRPTYEXATFLA-UHFFFAOYSA-N
XLogP3.44
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine (CID 89442468) is 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine is Cn1cc(-c2c(N)ncnc2N2CCC(C(CN)c3ccc(C(F)(F)F)cc3)CC2)cn1.
What is the InChIKey of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
The InChIKey is ZFRRPTYEXATFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7/c1-31-12-16(11-30-31)19-20(27)28-13-29-21(19)32-8-6-15(7-9-32)18(10-26)14-2-4-17(5-3-14)22(23,24)25/h2-5,11-13,15,18H,6-10,26H2,1H3,(H2,27,28,29).
What are the key properties of 6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine?
6-[4-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)pyrimidin-4-amine has a molecular weight of 445.49 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-(1-methylpyrazol-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 89442468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).