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

C25H28F3N7O2 — CID 11656486

IUPACN-(3-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
SMILESCOc1cccc(Nc2nc(N3CCOCC3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)c1
InChIInChI=1S/C25H28F3N7O2/c1-36-19-5-2-4-18(16-19)30-24-31-21(17-22(32-24)34-12-14-37-15-13-34)33-8-10-35(11-9-33)23-20(25(26,27)28)6-3-7-29-23/h2-7,16-17H,8-15H2,1H3,(H,30,31,32)
InChIKeyIFTGCGZSFHZDLH-UHFFFAOYSA-N
MW515.54 g/mol
LogP3.81
Rot. Bonds6

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

N-(3-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine (PubChem CID 11656486) has the molecular formula C25H28F3N7O2 and a molecular weight of 515.54 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
PubChem CID11656486
Molecular FormulaC25H28F3N7O2
Molecular Weight515.54 g/mol
Exact Mass515.23
IUPAC NameN-(3-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
SMILESCOc1cccc(Nc2nc(N3CCOCC3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)c1
InChIInChI=1S/C25H28F3N7O2/c1-36-19-5-2-4-18(16-19)30-24-31-21(17-22(32-24)34-12-14-37-15-13-34)33-8-10-35(11-9-33)23-20(25(26,27)28)6-3-7-29-23/h2-7,16-17H,8-15H2,1H3,(H,30,31,32)
InChIKeyIFTGCGZSFHZDLH-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-(3-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The IUPAC name of N-(3-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine (CID 11656486) is N-(3-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(3-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The canonical SMILES for N-(3-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine is COc1cccc(Nc2nc(N3CCOCC3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The InChIKey is IFTGCGZSFHZDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O2/c1-36-19-5-2-4-18(16-19)30-24-31-21(17-22(32-24)34-12-14-37-15-13-34)33-8-10-35(11-9-33)23-20(25(26,27)28)6-3-7-29-23/h2-7,16-17H,8-15H2,1H3,(H,30,31,32).
What are the key properties of N-(3-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
N-(3-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-(3-methoxyphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 11656486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).