(2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate

C24H23F5N4O4S — CID 153395659

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate
SMILESCc1cnc(NCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)nc1Nc1ccccc1S(=O)(=O)C(C)C
InChIInChI=1S/C24H23F5N4O4S/c1-12(2)38(35,36)15-8-5-4-7-14(15)32-23-13(3)11-31-24(33-23)30-10-6-9-16(34)37-22-20(28)18(26)17(25)19(27)21(22)29/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H2,30,31,32,33)
InChIKeyOXSQPLPXJXGBLQ-UHFFFAOYSA-N
MW558.53 g/mol
LogP5.20
Rot. Bonds10

About (2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate

(2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate (PubChem CID 153395659) has the molecular formula C24H23F5N4O4S and a molecular weight of 558.53 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate
PubChem CID153395659
Molecular FormulaC24H23F5N4O4S
Molecular Weight558.53 g/mol
Exact Mass558.14
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate
SMILESCc1cnc(NCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)nc1Nc1ccccc1S(=O)(=O)C(C)C
InChIInChI=1S/C24H23F5N4O4S/c1-12(2)38(35,36)15-8-5-4-7-14(15)32-23-13(3)11-31-24(33-23)30-10-6-9-16(34)37-22-20(28)18(26)17(25)19(27)21(22)29/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H2,30,31,32,33)
InChIKeyOXSQPLPXJXGBLQ-UHFFFAOYSA-N
XLogP5.20
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.53
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-N-[4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]octanediamide
CID 164622765
2-chloro-5-methyl-N-(2-propan-2-ylsulfonylphenyl)pyridin-4-amine
CID 87250804
5-methyl-2-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764054
2-N-ethyl-5-methyl-4-N-naphthalen-1-ylpyrimidine-2,4-diamine
CID 66792053
4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155549635
2-N-[4-[(1R,2S,4R)-2,4-bis(dimethylamino)cyclohexyl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71088587
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,2-dimethyl-4-propan-2-yloxybenzamide
CID 25160678
2,2,2-trifluoro-N-[2-[3-[[4-(4-fluoro-2-propan-2-ylsulfonylanilino)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]ethyl]acetamide
CID 145170264
2-N-[4-[1-(2-methoxyethyl)piperidin-4-yl]-5-methyl-2-propan-2-yloxyphenyl]-5-methyl-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71764604
2-N-[4-(aminomethyl)-2-methoxy-5-methylphenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 134449980
2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-1,3-thiazole-4-carboxamide
CID 118713267
5-methyl-2-N-[4-methyl-5-(6-morpholin-4-yl-3-pyridinyl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 59764494

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate (CID 153395659) is (2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate is Cc1cnc(NCCCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)nc1Nc1ccccc1S(=O)(=O)C(C)C.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate?
The InChIKey is OXSQPLPXJXGBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F5N4O4S/c1-12(2)38(35,36)15-8-5-4-7-14(15)32-23-13(3)11-31-24(33-23)30-10-6-9-16(34)37-22-20(28)18(26)17(25)19(27)21(22)29/h4-5,7-8,11-12H,6,9-10H2,1-3H3,(H2,30,31,32,33).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate?
(2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate has a molecular weight of 558.53 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]butanoate is sourced from PubChem (CID 153395659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).