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

C25H28F3N7O — CID 11663331

IUPACN-(3-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
SMILESCc1cccc(Nc2nc(N3CCOCC3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)c1
InChIInChI=1S/C25H28F3N7O/c1-18-4-2-5-19(16-18)30-24-31-21(17-22(32-24)34-12-14-36-15-13-34)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)
InChIKeyJXABOXHPJRSSQU-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.11
Rot. Bonds5

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

N-(3-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine (PubChem CID 11663331) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is N-(3-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(3-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
PubChem CID11663331
Molecular FormulaC25H28F3N7O
Molecular Weight499.54 g/mol
Exact Mass499.23
IUPAC NameN-(3-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
SMILESCc1cccc(Nc2nc(N3CCOCC3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)c1
InChIInChI=1S/C25H28F3N7O/c1-18-4-2-5-19(16-18)30-24-31-21(17-22(32-24)34-12-14-36-15-13-34)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)
InChIKeyJXABOXHPJRSSQU-UHFFFAOYSA-N
XLogP4.11
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The IUPAC name of N-(3-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine (CID 11663331) is N-(3-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(3-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The canonical SMILES for N-(3-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine is Cc1cccc(Nc2nc(N3CCOCC3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)c1.
What is the InChIKey of N-(3-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The InChIKey is JXABOXHPJRSSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O/c1-18-4-2-5-19(16-18)30-24-31-21(17-22(32-24)34-12-14-36-15-13-34)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-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
N-(3-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine has a molecular weight of 499.54 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 11663331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).