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

C32H30F4N8O2 — CID 10146000

IUPAC1-[4-[1-benzyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-c2nn(Cc3ccccc3)c3nc(NCCN4CCOCC4)ncc23)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C32H30F4N8O2/c33-26-11-8-23(32(34,35)36)18-27(26)40-31(45)39-24-9-6-22(7-10-24)28-25-19-38-30(37-12-13-43-14-16-46-17-15-43)41-29(25)44(42-28)20-21-4-2-1-3-5-21/h1-11,18-19H,12-17,20H2,(H,37,38,41)(H2,39,40,45)
InChIKeyWQHQGKDGEPQZBF-UHFFFAOYSA-N
MW634.64 g/mol
LogP6.09
Rot. Bonds9

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

1-[4-[1-benzyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 10146000) has the molecular formula C32H30F4N8O2 and a molecular weight of 634.64 g/mol. Its IUPAC name is 1-[4-[1-benzyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[1-benzyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID10146000
Molecular FormulaC32H30F4N8O2
Molecular Weight634.64 g/mol
Exact Mass634.24
IUPAC Name1-[4-[1-benzyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(-c2nn(Cc3ccccc3)c3nc(NCCN4CCOCC4)ncc23)cc1)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C32H30F4N8O2/c33-26-11-8-23(32(34,35)36)18-27(26)40-31(45)39-24-9-6-22(7-10-24)28-25-19-38-30(37-12-13-43-14-16-46-17-15-43)41-29(25)44(42-28)20-21-4-2-1-3-5-21/h1-11,18-19H,12-17,20H2,(H,37,38,41)(H2,39,40,45)
InChIKeyWQHQGKDGEPQZBF-UHFFFAOYSA-N
XLogP6.09
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

Bay-41-8543
CID 9953906
N-[(2z)-4-(3-Fluoro-5-Morpholin-4-Ylphenyl)pyrimidin-2(1h)-Ylidene]-4-(3-Morpholin-4-Yl-1h-1,2,4-Triazol-1-Yl)aniline
CID 25222038
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, 24
CID 44233639
Pyrazolo pyrimidine, 25
CID 44233640
Pyrazolo pyrimidine, 27
CID 44233641
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-[4-[1-benzyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[1-benzyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 10146000) is 1-[4-[1-benzyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[1-benzyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[1-benzyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(-c2nn(Cc3ccccc3)c3nc(NCCN4CCOCC4)ncc23)cc1)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 1-[4-[1-benzyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is WQHQGKDGEPQZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N8O2/c33-26-11-8-23(32(34,35)36)18-27(26)40-31(45)39-24-9-6-22(7-10-24)28-25-19-38-30(37-12-13-43-14-16-46-17-15-43)41-29(25)44(42-28)20-21-4-2-1-3-5-21/h1-11,18-19H,12-17,20H2,(H,37,38,41)(H2,39,40,45).
What are the key properties of 1-[4-[1-benzyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[1-benzyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 634.64 g/mol, XLogP of 6.09, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-benzyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 10146000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).