1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

C21H20N6O2 — CID 71575544

IUPAC1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCC(C)c1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)c1
InChIInChI=1S/C21H20N6O2/c1-13(2)14-4-3-5-16(10-14)26-21(28)25-15-6-8-17(9-7-15)29-20-18-11-24-27-19(18)22-12-23-20/h3-13H,1-2H3,(H2,25,26,28)(H,22,23,24,27)
InChIKeyFLGQCNMOCNDXHW-UHFFFAOYSA-N
MW388.43 g/mol
LogP4.91
Rot. Bonds5

About 1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 71575544) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID71575544
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCC(C)c1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)c1
InChIInChI=1S/C21H20N6O2/c1-13(2)14-4-3-5-16(10-14)26-21(28)25-15-6-8-17(9-7-15)29-20-18-11-24-27-19(18)22-12-23-20/h3-13H,1-2H3,(H2,25,26,28)(H,22,23,24,27)
InChIKeyFLGQCNMOCNDXHW-UHFFFAOYSA-N
XLogP4.91
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-methyl-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 144557783
1-(1,3-benzothiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 118489479
1-(3-methoxyphenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea
CID 73332805
4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)aniline
CID 71575643
1-(3-fluorophenyl)-3-[4-[2-(1H-pyrazolo[3,4-d]pyrimidin-4-yl)phenoxy]phenyl]urea
CID 73330590
N-(3-propan-2-ylphenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)benzamide
CID 10201187
1-(3-methoxyphenyl)-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea
CID 71575214
1-(4-methylsulfanylphenyl)-3-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
CID 20597204
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-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)urea
CID 155206380
N-(3-propan-2-ylphenyl)-1H-indazole-6-carboxamide
CID 60715255
1-(3-chloro-4-fluorophenyl)-3-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]urea
CID 54586238

Frequently Asked Questions

What is the IUPAC name of 1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 71575544) is 1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is CC(C)c1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)c1.
What is the InChIKey of 1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is FLGQCNMOCNDXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-13(2)14-4-3-5-16(10-14)26-21(28)25-15-6-8-17(9-7-15)29-20-18-11-24-27-19(18)22-12-23-20/h3-13H,1-2H3,(H2,25,26,28)(H,22,23,24,27).
What are the key properties of 1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 388.43 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propan-2-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 71575544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).