1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea

C46H47F3N14O — CID 157364169

IUPAC1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea
SMILESC=C(Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1)Nc1cccc(C(F)(F)F)c1.Cc1cccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C24H24F3N7.C22H23N7O/c1-14(2)34-23-21(22(28)29-13-30-23)20(33-34)11-16-6-4-8-18(10-16)31-15(3)32-19-9-5-7-17(12-19)24(25,26)27;1-13(2)29-21-18(20(23)24-12-25-21)19(28-29)15-7-9-16(10-8-15)26-22(30)27-17-6-4-5-14(3)11-17/h4-10,12-14,31-32H,3,11H2,1-2H3,(H2,28,29,30);4-13H,1-3H3,(H2,23,24,25)(H2,26,27,30)
InChIKeyBIZIOULJDZGOCY-UHFFFAOYSA-N
MW868.97 g/mol
LogP10.20
Rot. Bonds11

About 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea

1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 157364169) has the molecular formula C46H47F3N14O and a molecular weight of 868.97 g/mol. Its IUPAC name is 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID157364169
Molecular FormulaC46H47F3N14O
Molecular Weight868.97 g/mol
Exact Mass868.40
IUPAC Name1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea
SMILESC=C(Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1)Nc1cccc(C(F)(F)F)c1.Cc1cccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2)c1
InChIInChI=1S/C24H24F3N7.C22H23N7O/c1-14(2)34-23-21(22(28)29-13-30-23)20(33-34)11-16-6-4-8-18(10-16)31-15(3)32-19-9-5-7-17(12-19)24(25,26)27;1-13(2)29-21-18(20(23)24-12-25-21)19(28-29)15-7-9-16(10-8-15)26-22(30)27-17-6-4-5-14(3)11-17/h4-10,12-14,31-32H,3,11H2,1-2H3,(H2,28,29,30);4-13H,1-3H3,(H2,23,24,25)(H2,26,27,30)
InChIKeyBIZIOULJDZGOCY-UHFFFAOYSA-N
XLogP10.20
TPSA204.43 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500868.97
LogP ≤ 510.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea with MolForge

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Related Compounds

Gsk-1070916
CID 46885626
Pyrazolo[3,4-d]pyrimidine 3
CID 6539954
Pyrazolo[3,4-d]pyrimidine 16
CID 6539967
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-{4-[7-Amino-3-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl}-3-(3-trifluoromethylphenyl)urea
CID 44560803
1-[(4-aminocyclohexyl)methyl]-N-butyl-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 68212482
1-[(4-aminocyclohexyl)methyl]-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 68212509
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
N-[4-[[5-(1,6-dimethylpyrazolo[3,4-b]pyridin-4-yl)-3-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl]methyl]-1-bicyclo[2.2.2]octanyl]-2-[ethyl(methyl)amino]acetamide
CID 134342227
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
3-[1-[[4-(3-amino-1-methyl-5-phenylpyrazolo[3,4-b]pyridin-6-yl)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 11399527

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea (CID 157364169) is 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea is C=C(Nc1cccc(Cc2nn(C(C)C)c3ncnc(N)c23)c1)Nc1cccc(C(F)(F)F)c1.Cc1cccc(NC(=O)Nc2ccc(-c3nn(C(C)C)c4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is BIZIOULJDZGOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7.C22H23N7O/c1-14(2)34-23-21(22(28)29-13-30-23)20(33-34)11-16-6-4-8-18(10-16)31-15(3)32-19-9-5-7-17(12-19)24(25,26)27;1-13(2)29-21-18(20(23)24-12-25-21)19(28-29)15-7-9-16(10-8-15)26-22(30)27-17-6-4-5-14(3)11-17/h4-10,12-14,31-32H,3,11H2,1-2H3,(H2,28,29,30);4-13H,1-3H3,(H2,23,24,25)(H2,26,27,30).
What are the key properties of 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea?
1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 868.97 g/mol, XLogP of 10.20, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-[(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenyl]-1-N'-[3-(trifluoromethyl)phenyl]ethene-1,1-diamine;1-[4-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 157364169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).