6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C21H21F3N6O — CID 68629024

IUPAC6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCN1CCN(c2cc(-c3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)ccn2)CC1
InChIInChI=1S/C21H21F3N6O/c1-29-8-10-30(11-9-29)20-12-15(6-7-25-20)18-13-19(27-14-26-18)28-16-2-4-17(5-3-16)31-21(22,23)24/h2-7,12-14H,8-11H2,1H3,(H,26,27,28)
InChIKeyHRCYKOFIVFDSTJ-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.93
Rot. Bonds5

About 6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 68629024) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID68629024
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCN1CCN(c2cc(-c3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)ccn2)CC1
InChIInChI=1S/C21H21F3N6O/c1-29-8-10-30(11-9-29)20-12-15(6-7-25-20)18-13-19(27-14-26-18)28-16-2-4-17(5-3-16)31-21(22,23)24/h2-7,12-14H,8-11H2,1H3,(H,26,27,28)
InChIKeyHRCYKOFIVFDSTJ-UHFFFAOYSA-N
XLogP3.93
TPSA66.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 68629024) is 6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is CN1CCN(c2cc(-c3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)ccn2)CC1.
What is the InChIKey of 6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is HRCYKOFIVFDSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-29-8-10-30(11-9-29)20-12-15(6-7-25-20)18-13-19(27-14-26-18)28-16-2-4-17(5-3-16)31-21(22,23)24/h2-7,12-14H,8-11H2,1H3,(H,26,27,28).
What are the key properties of 6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 430.43 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 68629024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).