(2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid

C107H94ClF4N21O17 — CID 157267450

IUPAC(2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid
SMILESCC(=O)C1CNCCN1c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3cc(Cl)ccc3F)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)cn3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H22FN5O3.C21H18ClFN4O3.2C21H18FN3O4.C21H18N6O3/c1-14(30)20-13-26-10-11-29(20)21-12-19(22(25)31)27-23(28-21)15-2-6-17(7-3-15)32-18-8-4-16(24)5-9-18;1-11(12(2)28)25-19-10-17(20(24)29)26-21(27-19)13-3-6-15(7-4-13)30-18-9-14(22)5-8-16(18)23;1-12(21(27)28)23-19-11-18(13(2)26)24-20(25-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17;1-12(13(2)26)23-19-11-18(21(27)28)24-20(25-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17;1-12(13(2)28)25-18-9-17(20(23)29)26-21(27-18)15-4-6-16(7-5-15)30-19-8-3-14(10-22)11-24-19/h2-9,12,20,26H,10-11,13H2,1H3,(H2,25,31);3-11H,1-2H3,(H2,24,29)(H,25,26,27);2*3-12H,1-2H3,(H,27,28)(H,23,24,25);3-9,11-12H,1-2H3,(H2,23,29)(H,25,26,27)/t;11-;3*12-/m.0000/s1
InChIKeyAYDVAKHOYALMHI-ALMLRRJZSA-N
MW2057.50 g/mol
LogP17.77
Rot. Bonds34

About (2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid

(2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid (PubChem CID 157267450) has the molecular formula C107H94ClF4N21O17 and a molecular weight of 2057.50 g/mol. Its IUPAC name is (2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid
PubChem CID157267450
Molecular FormulaC107H94ClF4N21O17
Molecular Weight2057.50 g/mol
Exact Mass2055.68
IUPAC Name(2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid
SMILESCC(=O)C1CNCCN1c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3cc(Cl)ccc3F)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)cn3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C23H22FN5O3.C21H18ClFN4O3.2C21H18FN3O4.C21H18N6O3/c1-14(30)20-13-26-10-11-29(20)21-12-19(22(25)31)27-23(28-21)15-2-6-17(7-3-15)32-18-8-4-16(24)5-9-18;1-11(12(2)28)25-19-10-17(20(24)29)26-21(27-19)13-3-6-15(7-4-13)30-18-9-14(22)5-8-16(18)23;1-12(21(27)28)23-19-11-18(13(2)26)24-20(25-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17;1-12(13(2)26)23-19-11-18(21(27)28)24-20(25-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17;1-12(13(2)28)25-18-9-17(20(23)29)26-21(27-18)15-4-6-16(7-5-15)30-19-8-3-14(10-22)11-24-19/h2-9,12,20,26H,10-11,13H2,1H3,(H2,25,31);3-11H,1-2H3,(H2,24,29)(H,25,26,27);2*3-12H,1-2H3,(H,27,28)(H,23,24,25);3-9,11-12H,1-2H3,(H2,23,29)(H,25,26,27)/t;11-;3*12-/m.0000/s1
InChIKeyAYDVAKHOYALMHI-ALMLRRJZSA-N
XLogP17.77
TPSA564.34 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds34
Heavy Atoms150
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002057.50
LogP ≤ 517.77
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Analyze (2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid?
The IUPAC name of (2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid (CID 157267450) is (2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid is CC(=O)C1CNCCN1c1cc(C(N)=O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3cc(Cl)ccc3F)cc2)n1.CC(=O)[C@H](C)Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C#N)cn3)cc2)n1.CC(=O)c1cc(N[C@@H](C)C(=O)O)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid?
The InChIKey is AYDVAKHOYALMHI-ALMLRRJZSA-N. The full InChI is InChI=1S/C23H22FN5O3.C21H18ClFN4O3.2C21H18FN3O4.C21H18N6O3/c1-14(30)20-13-26-10-11-29(20)21-12-19(22(25)31)27-23(28-21)15-2-6-17(7-3-15)32-18-8-4-16(24)5-9-18;1-11(12(2)28)25-19-10-17(20(24)29)26-21(27-19)13-3-6-15(7-4-13)30-18-9-14(22)5-8-16(18)23;1-12(21(27)28)23-19-11-18(13(2)26)24-20(25-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17;1-12(13(2)26)23-19-11-18(21(27)28)24-20(25-19)14-3-7-16(8-4-14)29-17-9-5-15(22)6-10-17;1-12(13(2)28)25-18-9-17(20(23)29)26-21(27-18)15-4-6-16(7-5-15)30-19-8-3-14(10-22)11-24-19/h2-9,12,20,26H,10-11,13H2,1H3,(H2,25,31);3-11H,1-2H3,(H2,24,29)(H,25,26,27);2*3-12H,1-2H3,(H,27,28)(H,23,24,25);3-9,11-12H,1-2H3,(H2,23,29)(H,25,26,27)/t;11-;3*12-/m.0000/s1.
What are the key properties of (2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid?
(2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid has a molecular weight of 2057.50 g/mol, XLogP of 17.77, 34 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-acetyl-2-[4-(4-fluorophenoxy)phenyl]pyrimidin-4-yl]amino]propanoic acid;6-(2-acetylpiperazin-1-yl)-2-[4-(4-fluorophenoxy)phenyl]pyrimidine-4-carboxamide;2-[4-(5-chloro-2-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-[(5-cyano-2-pyridinyl)oxy]phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxamide;2-[4-(4-fluorophenoxy)phenyl]-6-[[(2S)-3-oxobutan-2-yl]amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 157267450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).