1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

C27H28F4N8O2 — CID 10303490

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C27H28F4N8O2/c1-16-13-17(3-6-21(16)34-26(40)35-22-14-18(27(29,30)31)4-5-20(22)28)23-19-15-33-25(36-24(19)38(2)37-23)32-7-8-39-9-11-41-12-10-39/h3-6,13-15H,7-12H2,1-2H3,(H,32,33,36)(H2,34,35,40)
InChIKeyLPEPDCHSYHKZGR-UHFFFAOYSA-N
MW572.57 g/mol
LogP4.88
Rot. Bonds7

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 10303490) has the molecular formula C27H28F4N8O2 and a molecular weight of 572.57 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
PubChem CID10303490
Molecular FormulaC27H28F4N8O2
Molecular Weight572.57 g/mol
Exact Mass572.23
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C27H28F4N8O2/c1-16-13-17(3-6-21(16)34-26(40)35-22-14-18(27(29,30)31)4-5-20(22)28)23-19-15-33-25(36-24(19)38(2)37-23)32-7-8-39-9-11-41-12-10-39/h3-6,13-15H,7-12H2,1-2H3,(H,32,33,36)(H2,34,35,40)
InChIKeyLPEPDCHSYHKZGR-UHFFFAOYSA-N
XLogP4.88
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.57
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea with MolForge

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Related Compounds

Bms-599626
CID 10437018
Bay-41-8543
CID 9953906
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
CID 25260915
Pyrazolo pyrimidine, 18
CID 25261231
Pyrazolo pyrimidine, 13
CID 44233160
Pyrazolo pyrimidine, 21
CID 44233389
Pyrazolo pyrimidine, 22
CID 44233390
Methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44233391
Pyrazolo pyrimidine, 27
CID 44233641
N~3~-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N~6~-(4-piperazin-1-ylphenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 15965424
1-{4-[4-Amino-1-(1-Methylethyl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]phenyl}-3-[3-(Trifluoromethyl)phenyl]urea
CID 25011745
4-[6-(1H-indol-5-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-yl]morpholine
CID 25229526

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 10303490) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is Cc1cc(-c2nn(C)c3nc(NCCN4CCOCC4)ncc23)ccc1NC(=O)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The InChIKey is LPEPDCHSYHKZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N8O2/c1-16-13-17(3-6-21(16)34-26(40)35-22-14-18(27(29,30)31)4-5-20(22)28)23-19-15-33-25(36-24(19)38(2)37-23)32-7-8-39-9-11-41-12-10-39/h3-6,13-15H,7-12H2,1-2H3,(H,32,33,36)(H2,34,35,40).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 572.57 g/mol, XLogP of 4.88, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[2-methyl-4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 10303490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).