1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

C45H41F7N14O2 — CID 158178458

IUPAC1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21.Cc1ccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N7O.C22H19F4N7O/c1-12(2)33-21-18(20(27)28-11-29-21)19(32-33)14-5-8-15(9-6-14)30-22(34)31-16-7-4-13(3)17(10-16)23(24,25)26;1-11(2)33-20-17(19(27)28-10-29-20)18(32-33)12-3-6-14(7-4-12)30-21(34)31-16-9-13(22(24,25)26)5-8-15(16)23/h4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34);3-11H,1-2H3,(H2,27,28,29)(H2,30,31,34)
InChIKeyFYGZSBXZBAXKEC-UHFFFAOYSA-N
MW942.90 g/mol
LogP11.09
Rot. Bonds8

About 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea

1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (PubChem CID 158178458) has the molecular formula C45H41F7N14O2 and a molecular weight of 942.90 g/mol. Its IUPAC name is 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
PubChem CID158178458
Molecular FormulaC45H41F7N14O2
Molecular Weight942.90 g/mol
Exact Mass942.34
IUPAC Name1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21.Cc1ccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2)cc1C(F)(F)F
InChIInChI=1S/C23H22F3N7O.C22H19F4N7O/c1-12(2)33-21-18(20(27)28-11-29-21)19(32-33)14-5-8-15(9-6-14)30-22(34)31-16-7-4-13(3)17(10-16)23(24,25)26;1-11(2)33-20-17(19(27)28-10-29-20)18(32-33)12-3-6-14(7-4-12)30-21(34)31-16-9-13(22(24,25)26)5-8-15(16)23/h4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34);3-11H,1-2H3,(H2,27,28,29)(H2,30,31,34)
InChIKeyFYGZSBXZBAXKEC-UHFFFAOYSA-N
XLogP11.09
TPSA221.50 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500942.90
LogP ≤ 511.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

Pyrazolo[3,4-d]pyrimidine 3
CID 6539954
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
1-[1-Methyl-5-[(imidazo[1,2-b]pyridazine-3-yl)ethynyl]-1H-pyrazole-3-yl]-3-[3-(trifluoromethyl)-4-[(4-methylpiperazino)methyl]phenyl]urea
CID 71605222
1-{4-[7-Amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl}-3-m-tolyl-urea
CID 24894620
N-pyrido[1',2':1,5]pyrazolo[3,4-d]pyrimidin-4-yl-N'-[3-(trifluoromethyl)phenyl]urea
CID 11632139
4-[3-(4-N-Phenylcarbamylaminophenyl)-1-ethyl-1H-pyrazol-4-yl]-2-[3-(dimethylaminomethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 24815963
1-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 24995525
1-(2,6-difluorophenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587550
1-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)-3-(2-fluoro-5-(trifluoromethyl)phenyl)urea
CID 44587552
1-(3-(2-(Pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 46883714
1-[4-[1-ethyl-4-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]phenyl]-3-phenylurea
CID 46888385

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea (CID 158178458) is 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is CC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21.Cc1ccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
The InChIKey is FYGZSBXZBAXKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O.C22H19F4N7O/c1-12(2)33-21-18(20(27)28-11-29-21)19(32-33)14-5-8-15(9-6-14)30-22(34)31-16-7-4-13(3)17(10-16)23(24,25)26;1-11(2)33-20-17(19(27)28-10-29-20)18(32-33)12-3-6-14(7-4-12)30-21(34)31-16-9-13(22(24,25)26)5-8-15(16)23/h4-12H,1-3H3,(H2,27,28,29)(H2,30,31,34);3-11H,1-2H3,(H2,27,28,29)(H2,30,31,34).
What are the key properties of 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea?
1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea has a molecular weight of 942.90 g/mol, XLogP of 11.09, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 158178458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).