2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline

C21H27FN6O3S — CID 123492147

IUPAC2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
SMILES[H]/N=C(\c1cc(N2CCN(S(=O)(=O)C3CC3)CC2)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C21H27FN6O3S/c1-13(2)31-19-9-15(17(23)10-16(19)22)21(24)18-11-20(26-12-25-18)27-5-7-28(8-6-27)32(29,30)14-3-4-14/h9-14,24H,3-8,23H2,1-2H3/b24-21-
InChIKeyZKNUFNWYRHPJID-FLFQWRMESA-N
MW462.55 g/mol
LogP2.02
Rot. Bonds7

About 2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline

2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline (PubChem CID 123492147) has the molecular formula C21H27FN6O3S and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
PubChem CID123492147
Molecular FormulaC21H27FN6O3S
Molecular Weight462.55 g/mol
Exact Mass462.18
IUPAC Name2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
SMILES[H]/N=C(\c1cc(N2CCN(S(=O)(=O)C3CC3)CC2)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C21H27FN6O3S/c1-13(2)31-19-9-15(17(23)10-16(19)22)21(24)18-11-20(26-12-25-18)27-5-7-28(8-6-27)32(29,30)14-3-4-14/h9-14,24H,3-8,23H2,1-2H3/b24-21-
InChIKeyZKNUFNWYRHPJID-FLFQWRMESA-N
XLogP2.02
TPSA125.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(S)-N-(2,3-difluoro-6-methyl-4-((3-(2-(piperiidn-3-ylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)-1-phenylmethanesulfonamide
CID 156701855
Cyclopropanesulfonic acid {3-fluoro-4-[6-methoxy-7-(3-piperidin-1-yl-propoxy)-quinazolin-4-yl]-phenyl}-amide
CID 86718040
N-(2,3-difluoro-4-((3-(2-(((3S,5S)-5-fluoro-5-methylpiperidin-3-yl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)-6-methylphenyl)-1-phenylmethanesulfonamide
CID 146528109
N-(2,3-difluoro-4-((3-(2-(((3S,5S)-5-fluoro-5-methylpiperidin-3-yl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)-6-methylphenyl)-1-(p-tolyl)methanesulfonamide
CID 146528159
N-(4-((3-(2-((2-(dimethylamino)ethyl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)-2,3-difluorophenyl)-1-phenylmethanesulfonamide
CID 146528558
N-(2,3-difluoro-4-((3-(2-(2-(methylamino)ethylamino)pyrimidin-4-yl)-2-pyridyl)oxy)phenyl)-1-phenyl-methanesulfonamide
CID 153547492
1-(1-fluorocyclopropyl)-N-(2,3,6-trifluoro-4-((3-(2-(((3S,5S)-5-fluoropiperidin-3-yl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)methanesulfonamide
CID 167358696
2,2-difluoro-N-(2,3,6-trifluoro-4-((3-(2-(((3S,5S)-5-fluoropiperidin-3-yl)amino)pyrimidin-4-yl)-6-methylpyridin-2-yl)oxy)phenyl)butane-1-sulfonamide
CID 167358723
(S)-N-(2,3-difluoro-4-((3-(2-(piperidin-3-ylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)-1-(1-fluorocyclopropyl)methanesulfonamide
CID 167358771
N-(2,3-difluoro-4-((3-(2-(((3S,5S)-5-fluoropiperidn-3-yl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)-6-methylphenyl)-1-phenylmethanesulfonamide
CID 167358784
2-methoxy-N-(2,3,6-trifluoro-4-((3-(2-(((3S,5S)-5-fluoropiperidin-3-yl)amino)pyrimidin-4-yl)pyridin-2-yl)oxy)phenyl)ethane-1-sulfonamide
CID 167358859
4-[4-(4-Ethoxybenzenesulfonyl)piperazin-1-YL]-6-(4-fluorophenyl)pyrimidine
CID 53071472

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
The IUPAC name of 2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline (CID 123492147) is 2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
The canonical SMILES for 2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline is [H]/N=C(\c1cc(N2CCN(S(=O)(=O)C3CC3)CC2)ncn1)c1cc(OC(C)C)c(F)cc1N.
What is the InChIKey of 2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
The InChIKey is ZKNUFNWYRHPJID-FLFQWRMESA-N. The full InChI is InChI=1S/C21H27FN6O3S/c1-13(2)31-19-9-15(17(23)10-16(19)22)21(24)18-11-20(26-12-25-18)27-5-7-28(8-6-27)32(29,30)14-3-4-14/h9-14,24H,3-8,23H2,1-2H3/b24-21-.
What are the key properties of 2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline has a molecular weight of 462.55 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline is sourced from PubChem (CID 123492147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).