methyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate

C20H19F2N5O2 — CID 154930987

IUPACmethyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CC(F)(F)C4)c3)ncc2C)cc1
InChIInChI=1S/C20H19F2N5O2/c1-12-9-23-19(25-15-10-24-27(11-15)16-7-20(21,22)8-16)26-17(12)13-3-5-14(6-4-13)18(28)29-2/h3-6,9-11,16H,7-8H2,1-2H3,(H,23,25,26)
InChIKeyTYEXDJWCIMKSGK-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.15
Rot. Bonds5

About methyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate

methyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate (PubChem CID 154930987) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is methyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate
PubChem CID154930987
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Namemethyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CC(F)(F)C4)c3)ncc2C)cc1
InChIInChI=1S/C20H19F2N5O2/c1-12-9-23-19(25-15-10-24-27(11-15)16-7-20(21,22)8-16)26-17(12)13-3-5-14(6-4-13)18(28)29-2/h3-6,9-11,16H,7-8H2,1-2H3,(H,23,25,26)
InChIKeyTYEXDJWCIMKSGK-UHFFFAOYSA-N
XLogP4.15
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate with MolForge

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Related Compounds

Methyl 2-[[3-(2-azanyl-6-chloranyl-pyrimidin-4-yl)-1-methyl-pyrazol-4-yl]methyl]benzoate
CID 166101779
Methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]benzoate
CID 166101497
Methyl 4-[6-(pyridin-2-ylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoate
CID 91800785
ethyl 3-(4-((3,3-dimethylcyclobutyl)(2-(4-(trifluoromethyl)-1H-pyrazol-1-yl)pyrimidin-5-ylamino)methyl)benzamido)propanoate
CID 68156462
Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525614
Methyl 3'-methyl-5'-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}biphenyl-3-carboxylate
CID 90041495
methyl 4-[1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
CID 118046943
methyl 4-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
CID 118047172
Methyl 4-[1-[(4-aminocyclohexyl)methyl]-6-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate
CID 68212478
Methyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate
CID 71289180
US11352340, Example 31
CID 129315428
US11352340, Example 32
CID 129315604

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate (CID 154930987) is methyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2nc(Nc3cnn(C4CC(F)(F)C4)c3)ncc2C)cc1.
What is the InChIKey of methyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate?
The InChIKey is TYEXDJWCIMKSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c1-12-9-23-19(25-15-10-24-27(11-15)16-7-20(21,22)8-16)26-17(12)13-3-5-14(6-4-13)18(28)29-2/h3-6,9-11,16H,7-8H2,1-2H3,(H,23,25,26).
What are the key properties of methyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate?
methyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate has a molecular weight of 399.40 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[1-(3,3-difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate is sourced from PubChem (CID 154930987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).