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

C25H28F3N7O — CID 11620282

IUPACN-(4-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
SMILESCc1ccc(Nc2nc(N3CCOCC3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C25H28F3N7O/c1-18-4-6-19(7-5-18)30-24-31-21(17-22(32-24)34-13-15-36-16-14-34)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)
InChIKeyNVHZAHVXZSHXIE-UHFFFAOYSA-N
MW499.54 g/mol
LogP4.11
Rot. Bonds5

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

N-(4-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine (PubChem CID 11620282) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
PubChem CID11620282
Molecular FormulaC25H28F3N7O
Molecular Weight499.54 g/mol
Exact Mass499.23
IUPAC NameN-(4-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
SMILESCc1ccc(Nc2nc(N3CCOCC3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)cc1
InChIInChI=1S/C25H28F3N7O/c1-18-4-6-19(7-5-18)30-24-31-21(17-22(32-24)34-13-15-36-16-14-34)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)
InChIKeyNVHZAHVXZSHXIE-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-(4-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The IUPAC name of N-(4-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine (CID 11620282) is N-(4-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The canonical SMILES for N-(4-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine is Cc1ccc(Nc2nc(N3CCOCC3)cc(N3CCN(c4ncccc4C(F)(F)F)CC3)n2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
The InChIKey is NVHZAHVXZSHXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O/c1-18-4-6-19(7-5-18)30-24-31-21(17-22(32-24)34-13-15-36-16-14-34)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-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?
N-(4-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-(4-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 11620282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).