4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid

C25H26F3N5O5S — CID 162339277

IUPAC4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCN1CCC(S(=O)(=O)c2ccc(-c3ccnc(Nc4ccc(C(N)=O)cc4)n3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O3S.C2HF3O2/c1-28-14-11-20(12-15-28)32(30,31)19-8-4-16(5-9-19)21-10-13-25-23(27-21)26-18-6-2-17(3-7-18)22(24)29;3-2(4,5)1(6)7/h2-10,13,20H,11-12,14-15H2,1H3,(H2,24,29)(H,25,26,27);(H,6,7)
InChIKeyNRWZAHKOSBCCGY-UHFFFAOYSA-N
MW565.57 g/mol
LogP3.49
Rot. Bonds6

About 4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid

4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 162339277) has the molecular formula C25H26F3N5O5S and a molecular weight of 565.57 g/mol. Its IUPAC name is 4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
PubChem CID162339277
Molecular FormulaC25H26F3N5O5S
Molecular Weight565.57 g/mol
Exact Mass565.16
IUPAC Name4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCN1CCC(S(=O)(=O)c2ccc(-c3ccnc(Nc4ccc(C(N)=O)cc4)n3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N5O3S.C2HF3O2/c1-28-14-11-20(12-15-28)32(30,31)19-8-4-16(5-9-19)21-10-13-25-23(27-21)26-18-6-2-17(3-7-18)22(24)29;3-2(4,5)1(6)7/h2-10,13,20H,11-12,14-15H2,1H3,(H2,24,29)(H,25,26,27);(H,6,7)
InChIKeyNRWZAHKOSBCCGY-UHFFFAOYSA-N
XLogP3.49
TPSA155.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.57
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide
CID 60210977
N-Cyanomethyl-4-{2-[4-(1,1-dioxo-1lambda*6*-thiomorpholin-4-ylmethyl)-phenylamino]-pyrimidin-4-yl}-benzamide
CID 25063021
US10450297, Example 54
CID 57584538
US10450297, Example 21
CID 57584556
US10450297, Example 231
CID 57584616
US10450297, Example 103
CID 57584644
US10450297, Example 85
CID 57584786
US10450297, Example 77
CID 57584800
N-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 2343643
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide
CID 10740684
4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-benzamide
CID 44353953
1-(4-{4-[4-(Piperazine-1-sulfonyl)-phenyl]-pyrimidin-2-ylamino}-phenyl)-ethanone
CID 44353954

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid (CID 162339277) is 4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid is CN1CCC(S(=O)(=O)c2ccc(-c3ccnc(Nc4ccc(C(N)=O)cc4)n3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is NRWZAHKOSBCCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S.C2HF3O2/c1-28-14-11-20(12-15-28)32(30,31)19-8-4-16(5-9-19)21-10-13-25-23(27-21)26-18-6-2-17(3-7-18)22(24)29;3-2(4,5)1(6)7/h2-10,13,20H,11-12,14-15H2,1H3,(H2,24,29)(H,25,26,27);(H,6,7).
What are the key properties of 4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid?
4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 565.57 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(1-methylpiperidin-4-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162339277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).