1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

C20H15F3N6O2 — CID 144557783

IUPAC1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)ccc1C(F)(F)F
InChIInChI=1S/C20H15F3N6O2/c1-11-8-13(4-7-16(11)20(21,22)23)28-19(30)27-12-2-5-14(6-3-12)31-18-15-9-26-29-17(15)24-10-25-18/h2-10H,1H3,(H2,27,28,30)(H,24,25,26,29)
InChIKeyNIBLRTPIMQSOQU-UHFFFAOYSA-N
MW428.37 g/mol
LogP5.12
Rot. Bonds4

About 1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 144557783) has the molecular formula C20H15F3N6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID144557783
Molecular FormulaC20H15F3N6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Name1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)ccc1C(F)(F)F
InChIInChI=1S/C20H15F3N6O2/c1-11-8-13(4-7-16(11)20(21,22)23)28-19(30)27-12-2-5-14(6-3-12)31-18-15-9-26-29-17(15)24-10-25-18/h2-10H,1H3,(H2,27,28,30)(H,24,25,26,29)
InChIKeyNIBLRTPIMQSOQU-UHFFFAOYSA-N
XLogP5.12
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.37
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575544
1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489479
4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline
CID 71575643
1-[4-[6-amino-7-(2-methoxyethoxy)quinazolin-4-yl]oxyphenyl]-3-[4-bromo-3-(trifluoromethyl)phenyl]urea
CID 57329396
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-[4-[7-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]urea
CID 57329083
1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea
CID 73332805
1-(3-fluorophenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea
CID 73330590
1-(3-tert-butyl-1-methylpyrazol-5-yl)-3-[3-chloro-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489452
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[7-(2-ethoxyethoxy)quinazolin-4-yl]oxyphenyl]urea
CID 57329160
(2S)-2-[[6-[4-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]amino]propanamide
CID 155201127
1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 118489471
1-[4-[(5,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]-3-(4-fluorophenyl)urea
CID 58930961

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 144557783) is 1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is Cc1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)ccc1C(F)(F)F.
What is the InChIKey of 1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is NIBLRTPIMQSOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2/c1-11-8-13(4-7-16(11)20(21,22)23)28-19(30)27-12-2-5-14(6-3-12)31-18-15-9-26-29-17(15)24-10-25-18/h2-10H,1H3,(H2,27,28,30)(H,24,25,26,29).
What are the key properties of 1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 428.37 g/mol, XLogP of 5.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 144557783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).