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

C21H15N7O2S — CID 118489472

IUPAC1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H15N7O2S/c29-20(27-21-26-17(11-31-21)13-4-2-1-3-5-13)25-14-6-8-15(9-7-14)30-19-16-10-24-28-18(16)22-12-23-19/h1-12H,(H,22,23,24,28)(H2,25,26,27,29)
InChIKeyWVZAHVMIRWYWJR-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.91
Rot. Bonds5

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

1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 118489472) has the molecular formula C21H15N7O2S and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID118489472
Molecular FormulaC21H15N7O2S
Molecular Weight429.47 g/mol
Exact Mass429.10
IUPAC Name1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H15N7O2S/c29-20(27-21-26-17(11-31-21)13-4-2-1-3-5-13)25-14-6-8-15(9-7-14)30-19-16-10-24-28-18(16)22-12-23-19/h1-12H,(H,22,23,24,28)(H2,25,26,27,29)
InChIKeyWVZAHVMIRWYWJR-UHFFFAOYSA-N
XLogP4.91
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 118489472) is 1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is WVZAHVMIRWYWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7O2S/c29-20(27-21-26-17(11-31-21)13-4-2-1-3-5-13)25-14-6-8-15(9-7-14)30-19-16-10-24-28-18(16)22-12-23-19/h1-12H,(H,22,23,24,28)(H2,25,26,27,29).
What are the key properties of 1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 429.47 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 118489472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).