1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea

C25H20N6O3 — CID 73332805

IUPAC1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc(Oc3ccccc3-c3ncnc4[nH]ncc34)cc2)c1
InChIInChI=1S/C25H20N6O3/c1-33-19-6-4-5-17(13-19)30-25(32)29-16-9-11-18(12-10-16)34-22-8-3-2-7-20(22)23-21-14-28-31-24(21)27-15-26-23/h2-15H,1H3,(H2,29,30,32)(H,26,27,28,31)
InChIKeyYYLTXUFQFFEDDE-UHFFFAOYSA-N
MW452.47 g/mol
LogP5.46
Rot. Bonds6

About 1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea

1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea (PubChem CID 73332805) has the molecular formula C25H20N6O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea
PubChem CID73332805
Molecular FormulaC25H20N6O3
Molecular Weight452.47 g/mol
Exact Mass452.16
IUPAC Name1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc(Oc3ccccc3-c3ncnc4[nH]ncc34)cc2)c1
InChIInChI=1S/C25H20N6O3/c1-33-19-6-4-5-17(13-19)30-25(32)29-16-9-11-18(12-10-16)34-22-8-3-2-7-20(22)23-21-14-28-31-24(21)27-15-26-23/h2-15H,1H3,(H2,29,30,32)(H,26,27,28,31)
InChIKeyYYLTXUFQFFEDDE-UHFFFAOYSA-N
XLogP5.46
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-fluorophenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea
CID 73330590
3-tert-butyl-5-[[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]carbamoylamino]pyrazole-1-carboxylic acid
CID 73331594
1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575544
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
1-(3-methoxy-4-phenoxyphenyl)-3-(3-methoxyphenyl)urea
CID 139434076
1-(3-methoxyphenyl)-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea
CID 71575214
1-[3-[(2-amino-5-chloro-3-pyridinyl)oxy]phenyl]-3-(4-methoxyphenyl)urea
CID 139489185
1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 144557783
N'-(3-methoxyphenyl)-N-(4-phenoxyphenyl)oxamide
CID 44999403
1-(1H-indazol-6-yl)-3-(4-methoxyphenyl)urea
CID 108866360
1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489479
1-(3,5-dimethoxyphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-(3,4-dimethylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea;1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 160759594

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea (CID 73332805) is 1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea is COc1cccc(NC(=O)Nc2ccc(Oc3ccccc3-c3ncnc4[nH]ncc34)cc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea?
The InChIKey is YYLTXUFQFFEDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3/c1-33-19-6-4-5-17(13-19)30-25(32)29-16-9-11-18(12-10-16)34-22-8-3-2-7-20(22)23-21-14-28-31-24(21)27-15-26-23/h2-15H,1H3,(H2,29,30,32)(H,26,27,28,31).
What are the key properties of 1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea?
1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea has a molecular weight of 452.47 g/mol, XLogP of 5.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea is sourced from PubChem (CID 73332805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).