1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea

C25H27N7O3S — CID 118319497

IUPAC1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
SMILESCC(C)(C)n1cc(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C25H27N7O3S/c1-25(2,3)32-15-20(22(31-32)21-12-13-27-23(26)30-21)16-6-5-7-18(14-16)29-24(33)28-17-8-10-19(11-9-17)36(4,34)35/h5-15H,1-4H3,(H2,26,27,30)(H2,28,29,33)
InChIKeyQTFDDBOFNUHHNS-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.39
Rot. Bonds5

About 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea

1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea (PubChem CID 118319497) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
PubChem CID118319497
Molecular FormulaC25H27N7O3S
Molecular Weight505.60 g/mol
Exact Mass505.19
IUPAC Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
SMILESCC(C)(C)n1cc(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C25H27N7O3S/c1-25(2,3)32-15-20(22(31-32)21-12-13-27-23(26)30-21)16-6-5-7-18(14-16)29-24(33)28-17-8-10-19(11-9-17)36(4,34)35/h5-15H,1-4H3,(H2,26,27,30)(H2,28,29,33)
InChIKeyQTFDDBOFNUHHNS-UHFFFAOYSA-N
XLogP4.39
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(3-methylphenyl)urea
CID 118319510
1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea
CID 90326590
1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea
CID 118319509
1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
CID 163886557
1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 118319483
1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46701116
1-[3-(1-ethyl-3-pyridin-4-ylpyrazol-4-yl)phenyl]-3-[4-(methylsulfamoyl)phenyl]urea
CID 66547839
1-[4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451206
1-(2-chloro-4-methylsulfonylphenyl)-3-(3-pyridin-2-ylphenyl)urea
CID 142392133
N-[3-(2-methyl-1,3-oxazol-4-yl)phenyl]-4-methylsulfonylbenzamide
CID 123196688
N-[3-(2-aminopyrimidin-4-yl)phenyl]-3,5-dibromobenzamide;hydrochloride
CID 162658368
4-methylsulfonyl-N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzamide
CID 131927235

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?
The IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea (CID 118319497) is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea.
What is the SMILES notation for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?
The canonical SMILES for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea is CC(C)(C)n1cc(-c2cccc(NC(=O)Nc3ccc(S(C)(=O)=O)cc3)c2)c(-c2ccnc(N)n2)n1.
What is the InChIKey of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?
The InChIKey is QTFDDBOFNUHHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O3S/c1-25(2,3)32-15-20(22(31-32)21-12-13-27-23(26)30-21)16-6-5-7-18(14-16)29-24(33)28-17-8-10-19(11-9-17)36(4,34)35/h5-15H,1-4H3,(H2,26,27,30)(H2,28,29,33).
What are the key properties of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea?
1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea has a molecular weight of 505.60 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea is sourced from PubChem (CID 118319497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).