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

C19H19N7O2S — CID 118489480

IUPAC1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCC(C)(C)c1csc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)n1
InChIInChI=1S/C19H19N7O2S/c1-19(2,3)14-9-29-18(24-14)25-17(27)23-11-4-6-12(7-5-11)28-16-13-8-22-26-15(13)20-10-21-16/h4-10H,1-3H3,(H,20,21,22,26)(H2,23,24,25,27)
InChIKeyRRISDHJMKUKMIC-UHFFFAOYSA-N
MW409.48 g/mol
LogP4.54
Rot. Bonds4

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

1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 118489480) has the molecular formula C19H19N7O2S and a molecular weight of 409.48 g/mol. Its IUPAC name is 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID118489480
Molecular FormulaC19H19N7O2S
Molecular Weight409.48 g/mol
Exact Mass409.13
IUPAC Name1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESCC(C)(C)c1csc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)n1
InChIInChI=1S/C19H19N7O2S/c1-19(2,3)14-9-29-18(24-14)25-17(27)23-11-4-6-12(7-5-11)28-16-13-8-22-26-15(13)20-10-21-16/h4-10H,1-3H3,(H,20,21,22,26)(H2,23,24,25,27)
InChIKeyRRISDHJMKUKMIC-UHFFFAOYSA-N
XLogP4.54
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 118489480) is 1-(4-tert-butyl-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-tert-butyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is CC(C)(C)c1csc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)cc2)n1.
What is the InChIKey of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is RRISDHJMKUKMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S/c1-19(2,3)14-9-29-18(24-14)25-17(27)23-11-4-6-12(7-5-11)28-16-13-8-22-26-15(13)20-10-21-16/h4-10H,1-3H3,(H,20,21,22,26)(H2,23,24,25,27).
What are the key properties of 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 409.48 g/mol, XLogP of 4.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-1,3-thiazol-2-yl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 118489480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).