4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid

C23H25F3N4O2 — CID 118145530

IUPAC4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cncnc2)C(F)(F)F)c1
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)20(17-10-27-12-28-11-17)29-19-6-16(21(31)32)1-2-18(19)30-22-7-13-3-14(8-22)5-15(4-13)9-22/h1-2,6,10-15,20,29-30H,3-5,7-9H2,(H,31,32)
InChIKeyKNKQHOXOKZTCAP-UHFFFAOYSA-N
MW446.47 g/mol
LogP5.27
Rot. Bonds6

About 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid

4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid (PubChem CID 118145530) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid.

Molecular Properties

Compound Name4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid
PubChem CID118145530
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid
SMILESO=C(O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cncnc2)C(F)(F)F)c1
InChIInChI=1S/C23H25F3N4O2/c24-23(25,26)20(17-10-27-12-28-11-17)29-19-6-16(21(31)32)1-2-18(19)30-22-7-13-3-14(8-22)5-15(4-13)9-22/h1-2,6,10-15,20,29-30H,3-5,7-9H2,(H,31,32)
InChIKeyKNKQHOXOKZTCAP-UHFFFAOYSA-N
XLogP5.27
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962
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
(Z)-tert-Butyl 4-(adamantan-1-ylamino)-3-((pyrimidin-5-ylmethylene)amino)benzoate
CID 91801200
Bisanilinopyrimidine inhibitor, 3
CID 91899096
4-[[4-[(3-Hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid
CID 25167905
4-[[4-Anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 44448362
4-[[4-(1-Adamantylamino)-5-nitropyrimidin-2-yl]amino]benzoic acid
CID 44448735
4-[[4-[Cyclohexyl(methyl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 156018810
4-[(4-Anilino-5-fluoropyrimidin-2-yl)amino]benzoic acid
CID 44448363
Ethyl 4-[(4-tert-butylcyclohexyl)amino]-3-(pyrimidin-4-ylmethylamino)benzoate
CID 71767527

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid?
The IUPAC name of 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid (CID 118145530) is 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid.
What is the SMILES notation for 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid?
The canonical SMILES for 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid is O=C(O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cncnc2)C(F)(F)F)c1.
What is the InChIKey of 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid?
The InChIKey is KNKQHOXOKZTCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c24-23(25,26)20(17-10-27-12-28-11-17)29-19-6-16(21(31)32)1-2-18(19)30-22-7-13-3-14(8-22)5-15(4-13)9-22/h1-2,6,10-15,20,29-30H,3-5,7-9H2,(H,31,32).
What are the key properties of 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid?
4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid has a molecular weight of 446.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoic acid is sourced from PubChem (CID 118145530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).