N-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine

C25H28F3N7O2 — CID 11598759

IUPACN-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
SMILESCOc1ccc(Nc2nc(N3CCOCC3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C25H28F3N7O2/c1-36-19-6-4-18(5-7-19)30-24-31-21(17-22(32-24)34-13-15-37-16-14-34)33-9-11-35(12-10-33)23-20(25(26,27)28)3-2-8-29-23/h2-8,17H,9-16H2,1H3,(H,30,31,32)
InChIKeyQTYZDOWBDGLZEH-UHFFFAOYSA-N
MW515.54 g/mol
LogP3.81
Rot. Bonds6

About N-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine

N-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine (PubChem CID 11598759) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
PubChem CID11598759
Molecular FormulaC25H28F3N7O2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC NameN-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
SMILESCOc1ccc(Nc2nc(N3CCOCC3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C25H28F3N7O2/c1-36-19-6-4-18(5-7-19)30-24-31-21(17-22(32-24)34-13-15-37-16-14-34)33-9-11-35(12-10-33)23-20(25(26,27)28)3-2-8-29-23/h2-8,17H,9-16H2,1H3,(H,30,31,32)
InChIKeyQTYZDOWBDGLZEH-UHFFFAOYSA-N
XLogP3.81
TPSA78.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The IUPAC name of N-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine (CID 11598759) is N-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The canonical SMILES for N-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine is COc1ccc(Nc2nc(N3CCOCC3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The InChIKey is QTYZDOWBDGLZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-36-19-6-4-18(5-7-19)30-24-31-21(17-22(32-24)34-13-15-37-16-14-34)33-9-11-35(12-10-33)23-20(25(26,27)28)3-2-8-29-23/h2-8,17H,9-16H2,1H3,(H,30,31,32).
What are the key properties of N-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
N-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine has a molecular weight of 515.54 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 11598759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).