2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid

C23H28F3N7O5S — CID 53476883

IUPAC2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCc1nn(CCO)c(Nc2ccnc(Nc3cccc(S(=O)(=O)N4CCCC4)c3)n2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N7O3S.C2HF3O2/c1-15-16(2)26-28(12-13-29)20(15)24-19-8-9-22-21(25-19)23-17-6-5-7-18(14-17)32(30,31)27-10-3-4-11-27;3-2(4,5)1(6)7/h5-9,14,29H,3-4,10-13H2,1-2H3,(H2,22,23,24,25);(H,6,7)
InChIKeyVPTVJSBNWFCRGG-UHFFFAOYSA-N
MW571.58 g/mol
LogP3.19
Rot. Bonds8

About 2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid

2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 53476883) has the molecular formula C23H28F3N7O5S and a molecular weight of 571.58 g/mol. Its IUPAC name is 2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID53476883
Molecular FormulaC23H28F3N7O5S
Molecular Weight571.58 g/mol
Exact Mass571.18
IUPAC Name2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCc1nn(CCO)c(Nc2ccnc(Nc3cccc(S(=O)(=O)N4CCCC4)c3)n2)c1C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N7O3S.C2HF3O2/c1-15-16(2)26-28(12-13-29)20(15)24-19-8-9-22-21(25-19)23-17-6-5-7-18(14-17)32(30,31)27-10-3-4-11-27;3-2(4,5)1(6)7/h5-9,14,29H,3-4,10-13H2,1-2H3,(H2,22,23,24,25);(H,6,7)
InChIKeyVPTVJSBNWFCRGG-UHFFFAOYSA-N
XLogP3.19
TPSA162.57 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-[[4-[(4,5-dimethyl-2-propylpyrazol-3-yl)amino]pyrimidin-2-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 71233505
4-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71233489
4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 66637335
4-N-(1H-indazol-4-yl)-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 126962220
4-N-(4-fluorophenyl)-2-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 141211169
2-[3-[[4-[(4,5-dimethyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]sulfonylethanol
CID 53477229
(3S)-4,4,4-trifluoro-3-hydroxy-3-methyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 9073638
4-N-[4,5-dimethyl-2-[2-(methylamino)ethyl]pyrazol-3-yl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 71232375
1,3,5-trimethyl-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrazole-4-carboxamide
CID 17434709
4-N-(4-fluoro-3-methylphenyl)-2-N-[4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274695
3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190596
2-pyrazol-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 39723892

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid (CID 53476883) is 2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid is Cc1nn(CCO)c(Nc2ccnc(Nc3cccc(S(=O)(=O)N4CCCC4)c3)n2)c1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is VPTVJSBNWFCRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3S.C2HF3O2/c1-15-16(2)26-28(12-13-29)20(15)24-19-8-9-22-21(25-19)23-17-6-5-7-18(14-17)32(30,31)27-10-3-4-11-27;3-2(4,5)1(6)7/h5-9,14,29H,3-4,10-13H2,1-2H3,(H2,22,23,24,25);(H,6,7).
What are the key properties of 2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 571.58 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dimethyl-5-[[2-(3-pyrrolidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]pyrazol-1-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53476883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).