4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine

C23H27F3N8 — CID 71216194

IUPAC4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
SMILESCCN(CC)c1nc(-c2cncc(N)c2)cc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C23H27F3N8/c1-3-32(4-2)22-30-19(16-12-17(27)15-28-14-16)13-20(31-22)33-8-10-34(11-9-33)21-18(23(24,25)26)6-5-7-29-21/h5-7,12-15H,3-4,8-11,27H2,1-2H3
InChIKeyXDLFEMQONQKIIJ-UHFFFAOYSA-N
MW472.52 g/mol
LogP3.71
Rot. Bonds6

About 4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine

4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine (PubChem CID 71216194) has the molecular formula C23H27F3N8 and a molecular weight of 472.52 g/mol. Its IUPAC name is 4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
PubChem CID71216194
Molecular FormulaC23H27F3N8
Molecular Weight472.52 g/mol
Exact Mass472.23
IUPAC Name4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
SMILESCCN(CC)c1nc(-c2cncc(N)c2)cc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C23H27F3N8/c1-3-32(4-2)22-30-19(16-12-17(27)15-28-14-16)13-20(31-22)33-8-10-34(11-9-33)21-18(23(24,25)26)6-5-7-29-21/h5-7,12-15H,3-4,8-11,27H2,1-2H3
InChIKeyXDLFEMQONQKIIJ-UHFFFAOYSA-N
XLogP3.71
TPSA87.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The IUPAC name of 4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine (CID 71216194) is 4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine is CCN(CC)c1nc(-c2cncc(N)c2)cc(N2CCN(c3ncccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The InChIKey is XDLFEMQONQKIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N8/c1-3-32(4-2)22-30-19(16-12-17(27)15-28-14-16)13-20(31-22)33-8-10-34(11-9-33)21-18(23(24,25)26)6-5-7-29-21/h5-7,12-15H,3-4,8-11,27H2,1-2H3.
What are the key properties of 4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine has a molecular weight of 472.52 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-3-pyridinyl)-N,N-diethyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 71216194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).