4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine

C28H39F3N6O3 — CID 177015502

IUPAC4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCN1CCN(CC2CCN(c3ccc(C(=O)O)cc3)CC2)CC1.FC(F)(F)c1nccc(NC2CCCOC2)n1
InChIInChI=1S/C18H27N3O2.C10H12F3N3O/c1-19-10-12-20(13-11-19)14-15-6-8-21(9-7-15)17-4-2-16(3-5-17)18(22)23;11-10(12,13)9-14-4-3-8(16-9)15-7-2-1-5-17-6-7/h2-5,15H,6-14H2,1H3,(H,22,23);3-4,7H,1-2,5-6H2,(H,14,15,16)
InChIKeyPYLTWGYGXFMUQG-UHFFFAOYSA-N
MW564.65 g/mol
LogP3.93
Rot. Bonds6

About 4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine

4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 177015502) has the molecular formula C28H39F3N6O3 and a molecular weight of 564.65 g/mol. Its IUPAC name is 4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID177015502
Molecular FormulaC28H39F3N6O3
Molecular Weight564.65 g/mol
Exact Mass564.30
IUPAC Name4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCN1CCN(CC2CCN(c3ccc(C(=O)O)cc3)CC2)CC1.FC(F)(F)c1nccc(NC2CCCOC2)n1
InChIInChI=1S/C18H27N3O2.C10H12F3N3O/c1-19-10-12-20(13-11-19)14-15-6-8-21(9-7-15)17-4-2-16(3-5-17)18(22)23;11-10(12,13)9-14-4-3-8(16-9)15-7-2-1-5-17-6-7/h2-5,15H,6-14H2,1H3,(H,22,23);3-4,7H,1-2,5-6H2,(H,14,15,16)
InChIKeyPYLTWGYGXFMUQG-UHFFFAOYSA-N
XLogP3.93
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.65
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid
CID 56587963
4-[[5-Fluoro-4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155510791
US10450297, Example 42
CID 57584694
4-[[4-Anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 44448362
4-[(4-Anilino-5-pyridin-4-ylpyrimidin-2-yl)amino]benzoic acid
CID 44448395
4-(5-Allyl-6-methyl-2-(pyrazin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581119
4-[[4-[Cyclohexyl(methyl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 156018810
Methyl 4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
CID 58972653
Methyl 4-[[2-propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
CID 58972660
Methyl 2-fluoro-4-[[2-piperidin-1-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]benzoate
CID 58972730
US9315491, Mtr-0351
CID 67295405

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine (CID 177015502) is 4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine is CN1CCN(CC2CCN(c3ccc(C(=O)O)cc3)CC2)CC1.FC(F)(F)c1nccc(NC2CCCOC2)n1.
What is the InChIKey of 4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is PYLTWGYGXFMUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.C10H12F3N3O/c1-19-10-12-20(13-11-19)14-15-6-8-21(9-7-15)17-4-2-16(3-5-17)18(22)23;11-10(12,13)9-14-4-3-8(16-9)15-7-2-1-5-17-6-7/h2-5,15H,6-14H2,1H3,(H,22,23);3-4,7H,1-2,5-6H2,(H,14,15,16).
What are the key properties of 4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine?
4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 564.65 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzoic acid;N-(oxan-3-yl)-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 177015502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).