1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C36H32N8O3 — CID 73294979

IUPAC1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]ccc5c4)n3)c3ccccc23)n(-c2ccc(O)cc2)n1
InChIInChI=1S/C36H32N8O3/c1-36(2,3)31-21-32(44(43-31)24-9-11-25(45)12-10-24)41-35(46)40-29-14-15-30(27-7-5-4-6-26(27)29)47-33-17-19-38-34(42-33)39-23-8-13-28-22(20-23)16-18-37-28/h4-21,37,45H,1-3H3,(H,38,39,42)(H2,40,41,46)
InChIKeyVDYAAIDBWJMZBD-UHFFFAOYSA-N
MW624.71 g/mol
LogP8.48
Rot. Bonds7

About 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73294979) has the molecular formula C36H32N8O3 and a molecular weight of 624.71 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID73294979
Molecular FormulaC36H32N8O3
Molecular Weight624.71 g/mol
Exact Mass624.26
IUPAC Name1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]ccc5c4)n3)c3ccccc23)n(-c2ccc(O)cc2)n1
InChIInChI=1S/C36H32N8O3/c1-36(2,3)31-21-32(44(43-31)24-9-11-25(45)12-10-24)41-35(46)40-29-14-15-30(27-7-5-4-6-26(27)29)47-33-17-19-38-34(42-33)39-23-8-13-28-22(20-23)16-18-37-28/h4-21,37,45H,1-3H3,(H,38,39,42)(H2,40,41,46)
InChIKeyVDYAAIDBWJMZBD-UHFFFAOYSA-N
XLogP8.48
TPSA142.01 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 58.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73294979) is 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]ccc5c4)n3)c3ccccc23)n(-c2ccc(O)cc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is VDYAAIDBWJMZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N8O3/c1-36(2,3)31-21-32(44(43-31)24-9-11-25(45)12-10-24)41-35(46)40-29-14-15-30(27-7-5-4-6-26(27)29)47-33-17-19-38-34(42-33)39-23-8-13-28-22(20-23)16-18-37-28/h4-21,37,45H,1-3H3,(H,38,39,42)(H2,40,41,46).
What are the key properties of 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 624.71 g/mol, XLogP of 8.48, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-(4-hydroxyphenyl)pyrazol-5-yl]-3-[4-[2-(1H-indol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 73294979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).