5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline

C41H54F2N14O5S2 — CID 157177628

IUPAC5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline
SMILESCC(C)c1cc(F)cc(-c2cncnc2)c1N.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.CN(C)Cc1cc(S(N)(=O)=O)nn1C
InChIInChI=1S/C21H26FN7O3S.C13H14FN3.C7H14N4O2S/c1-13(2)17-6-15(22)7-18(14-9-23-12-24-10-14)20(17)25-21(30)27-33(31,32)19-8-16(11-28(3)4)29(5)26-19;1-8(2)11-3-10(14)4-12(13(11)15)9-5-16-7-17-6-9;1-10(2)5-6-4-7(9-11(6)3)14(8,12)13/h6-10,12-13H,11H2,1-5H3,(H2,25,27,30);3-8H,15H2,1-2H3;4H,5H2,1-3H3,(H2,8,12,13)
InChIKeyAOEVJVVPMIRLDQ-UHFFFAOYSA-N
MW925.11 g/mol
LogP4.83
Rot. Bonds12

About 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline

5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline (PubChem CID 157177628) has the molecular formula C41H54F2N14O5S2 and a molecular weight of 925.11 g/mol. Its IUPAC name is 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline.

Molecular Properties

Compound Name5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline
PubChem CID157177628
Molecular FormulaC41H54F2N14O5S2
Molecular Weight925.11 g/mol
Exact Mass924.38
IUPAC Name5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline
SMILESCC(C)c1cc(F)cc(-c2cncnc2)c1N.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.CN(C)Cc1cc(S(N)(=O)=O)nn1C
InChIInChI=1S/C21H26FN7O3S.C13H14FN3.C7H14N4O2S/c1-13(2)17-6-15(22)7-18(14-9-23-12-24-10-14)20(17)25-21(30)27-33(31,32)19-8-16(11-28(3)4)29(5)26-19;1-8(2)11-3-10(14)4-12(13(11)15)9-5-16-7-17-6-9;1-10(2)5-6-4-7(9-11(6)3)14(8,12)13/h6-10,12-13H,11H2,1-5H3,(H2,25,27,30);3-8H,15H2,1-2H3;4H,5H2,1-3H3,(H2,8,12,13)
InChIKeyAOEVJVVPMIRLDQ-UHFFFAOYSA-N
XLogP4.83
TPSA255.13 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.11
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline?
The IUPAC name of 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline (CID 157177628) is 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline.
What is the SMILES notation for 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline?
The canonical SMILES for 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline is CC(C)c1cc(F)cc(-c2cncnc2)c1N.CC(C)c1cc(F)cc(-c2cncnc2)c1NC(=O)NS(=O)(=O)c1cc(CN(C)C)n(C)n1.CN(C)Cc1cc(S(N)(=O)=O)nn1C.
What is the InChIKey of 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline?
The InChIKey is AOEVJVVPMIRLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O3S.C13H14FN3.C7H14N4O2S/c1-13(2)17-6-15(22)7-18(14-9-23-12-24-10-14)20(17)25-21(30)27-33(31,32)19-8-16(11-28(3)4)29(5)26-19;1-8(2)11-3-10(14)4-12(13(11)15)9-5-16-7-17-6-9;1-10(2)5-6-4-7(9-11(6)3)14(8,12)13/h6-10,12-13H,11H2,1-5H3,(H2,25,27,30);3-8H,15H2,1-2H3;4H,5H2,1-3H3,(H2,8,12,13).
What are the key properties of 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline?
5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline has a molecular weight of 925.11 g/mol, XLogP of 4.83, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dimethylamino)methyl]-1-methylpyrazole-3-sulfonamide;1-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]sulfonyl-3-(4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylphenyl)urea;4-fluoro-2-propan-2-yl-6-pyrimidin-5-ylaniline is sourced from PubChem (CID 157177628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).