1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

C28H30FN9O — CID 153349186

IUPAC1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCNc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc1F)nn2C
InChIInChI=1S/C28H30FN9O/c1-16-7-10-18(11-8-16)38-22(14-21(35-38)28(2,3)4)34-27(39)33-17-9-12-19(20(29)13-17)24-23-25(30-5)31-15-32-26(23)37(6)36-24/h7-15H,1-6H3,(H,30,31,32)(H2,33,34,39)
InChIKeyYVBLRUWNXREESQ-UHFFFAOYSA-N
MW527.61 g/mol
LogP5.65
Rot. Bonds5

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 153349186) has the molecular formula C28H30FN9O and a molecular weight of 527.61 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
PubChem CID153349186
Molecular FormulaC28H30FN9O
Molecular Weight527.61 g/mol
Exact Mass527.26
IUPAC Name1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCNc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc1F)nn2C
InChIInChI=1S/C28H30FN9O/c1-16-7-10-18(11-8-16)38-22(14-21(35-38)28(2,3)4)34-27(39)33-17-9-12-19(20(29)13-17)24-23-25(30-5)31-15-32-26(23)37(6)36-24/h7-15H,1-6H3,(H,30,31,32)(H2,33,34,39)
InChIKeyYVBLRUWNXREESQ-UHFFFAOYSA-N
XLogP5.65
TPSA114.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.61
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea with MolForge

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Related Compounds

Gsk-1070916
CID 46885626
Unc569
CID 53355503
4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155570100
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
AHR antagonist 5 free base
CID 140944699
N-(3-fluoro-4-methylphenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 653193
1,3-diphenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 5327820
Pyrazolo[3,4-d]pyrimidine 16
CID 6539967
1-[4-(6-Amino-9h-Purin-9-Yl)phenyl]-3-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]urea
CID 15945881
N-(3-((4-Amino-1-cyclopentyl-1H-pyrazolo(3,4-d)pyrimidin-3-yl)methyl)phenyl)-N'-(3-(trifluoromethyl)phenyl)urea
CID 25011744
1-{4-[4-Amino-1-(1-Methylethyl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]phenyl}-3-[3-(Trifluoromethyl)phenyl]urea
CID 25011745

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 153349186) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is CNc1ncnc2c1c(-c1ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)cc1F)nn2C.
What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The InChIKey is YVBLRUWNXREESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN9O/c1-16-7-10-18(11-8-16)38-22(14-21(35-38)28(2,3)4)34-27(39)33-17-9-12-19(20(29)13-17)24-23-25(30-5)31-15-32-26(23)37(6)36-24/h7-15H,1-6H3,(H,30,31,32)(H2,33,34,39).
What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 527.61 g/mol, XLogP of 5.65, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[3-fluoro-4-[1-methyl-4-(methylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 153349186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).