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

C20H18N6O2 — CID 71575212

IUPAC1-(2,3-dimethylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)c1C
InChIInChI=1S/C20H18N6O2/c1-12-4-3-5-17(13(12)2)25-20(27)24-14-6-8-15(9-7-14)28-19-16-10-23-26-18(16)21-11-22-19/h3-11H,1-2H3,(H2,24,25,27)(H,21,22,23,26)
InChIKeyXGSWZLFJJSMWPI-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.41
Rot. Bonds4

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

1-(2,3-dimethylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 71575212) has the molecular formula C20H18N6O2 and a molecular weight of 374.40 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID71575212
Molecular FormulaC20H18N6O2
Molecular Weight374.40 g/mol
Exact Mass374.15
IUPAC Name1-(2,3-dimethylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCc1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)c1C
InChIInChI=1S/C20H18N6O2/c1-12-4-3-5-17(13(12)2)25-20(27)24-14-6-8-15(9-7-14)28-19-16-10-23-26-18(16)21-11-22-19/h3-11H,1-2H3,(H2,24,25,27)(H,21,22,23,26)
InChIKeyXGSWZLFJJSMWPI-UHFFFAOYSA-N
XLogP4.41
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Type II inhibitor, 5
CID 16061468
1-(4-(benzyloxy)phenyl)-3-(3-(1-ethyl-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl)phenyl)urea
CID 44587530
(S)-4-(6-amino-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N-(4-methoxy-2-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 76282073
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea
CID 71575642
1-(4-((1h-Pyrrolo[2,3-B]pyridin-4-Yl)oxy)phenyl)-3-(5-(4-Methylpiperazin-1-Yl)naphthalen-2-Yl)urea
CID 122235218
3-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]aniline
CID 91412413
N-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenyl}acetamide
CID 91461367
N3-(2,6-dimethylphenyl)-1-(3-methoxy-3-methylbutyl)-N6-(4-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 25154877
1-benzyl-N-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 656061
N-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 661236
N-(4-ethoxyphenyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 875439
N-[(E)-benzylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 9604938

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 71575212) is 1-(2,3-dimethylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is Cc1cccc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is XGSWZLFJJSMWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2/c1-12-4-3-5-17(13(12)2)25-20(27)24-14-6-8-15(9-7-14)28-19-16-10-23-26-18(16)21-11-22-19/h3-11H,1-2H3,(H2,24,25,27)(H,21,22,23,26).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-(2,3-dimethylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 374.40 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 71575212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).