4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol

C22H21FN6S — CID 166976359

IUPAC4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol
SMILESCN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NCc2ccc(S)cc2)c1F
InChIInChI=1S/C22H21FN6S/c1-28(14-17-3-7-18(8-4-17)29-12-2-11-27-29)22-20(23)21(25-15-26-22)24-13-16-5-9-19(30)10-6-16/h2-12,15,30H,13-14H2,1H3,(H,24,25,26)
InChIKeyUUZRATNNVYGOHX-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.34
Rot. Bonds7

About 4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol

4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol (PubChem CID 166976359) has the molecular formula C22H21FN6S and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol.

Molecular Properties

Compound Name4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol
PubChem CID166976359
Molecular FormulaC22H21FN6S
Molecular Weight420.52 g/mol
Exact Mass420.15
IUPAC Name4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol
SMILESCN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NCc2ccc(S)cc2)c1F
InChIInChI=1S/C22H21FN6S/c1-28(14-17-3-7-18(8-4-17)29-12-2-11-27-29)22-20(23)21(25-15-26-22)24-13-16-5-9-19(30)10-6-16/h2-12,15,30H,13-14H2,1H3,(H,24,25,26)
InChIKeyUUZRATNNVYGOHX-UHFFFAOYSA-N
XLogP4.34
TPSA58.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5,6-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine
CID 72884289
6-N-[[4-(2-aminoprop-2-enyl)phenyl]methyl]-5-fluoro-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,6-diamine
CID 166976341
4-N-benzyl-6-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-4,5,6-triamine
CID 22539666
N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 70727919
4-ethyl-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 43226671
N-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]pyrazin-2-amine
CID 70756938
2-fluoro-4-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 43230038
2-methyl-2-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propanoic acid
CID 62820545
6-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine
CID 159657128
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine
CID 34898028
2-bromo-5-fluoro-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 107632988
6-[(4-pyrazol-1-ylphenyl)methylamino]pyridine-3-carbonitrile
CID 47053874

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol?
The IUPAC name of 4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol (CID 166976359) is 4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol.
What is the SMILES notation for 4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol?
The canonical SMILES for 4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol is CN(Cc1ccc(-n2cccn2)cc1)c1ncnc(NCc2ccc(S)cc2)c1F.
What is the InChIKey of 4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol?
The InChIKey is UUZRATNNVYGOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6S/c1-28(14-17-3-7-18(8-4-17)29-12-2-11-27-29)22-20(23)21(25-15-26-22)24-13-16-5-9-19(30)10-6-16/h2-12,15,30H,13-14H2,1H3,(H,24,25,26).
What are the key properties of 4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol?
4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol has a molecular weight of 420.52 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenethiol is sourced from PubChem (CID 166976359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).