1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C42H43N9O5 — CID 73295496

IUPAC1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)NC(=O)C5)n3)c3ccccc23)n(-c2cccc(OCCN3CCOCC3)c2)n1
InChIInChI=1S/C42H43N9O5/c1-42(2,3)36-26-37(51(49-36)29-7-6-8-30(25-29)55-22-19-50-17-20-54-21-18-50)47-41(53)46-33-13-14-35(32-10-5-4-9-31(32)33)56-39-15-16-43-40(48-39)44-28-12-11-27-23-38(52)45-34(27)24-28/h4-16,24-26H,17-23H2,1-3H3,(H,45,52)(H,43,44,48)(H2,46,47,53)
InChIKeySATISEDUDGLGFE-UHFFFAOYSA-N
MW753.86 g/mol
LogP7.50
Rot. Bonds11

About 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73295496) has the molecular formula C42H43N9O5 and a molecular weight of 753.86 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID73295496
Molecular FormulaC42H43N9O5
Molecular Weight753.86 g/mol
Exact Mass753.34
IUPAC Name1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)NC(=O)C5)n3)c3ccccc23)n(-c2cccc(OCCN3CCOCC3)c2)n1
InChIInChI=1S/C42H43N9O5/c1-42(2,3)36-26-37(51(49-36)29-7-6-8-30(25-29)55-22-19-50-17-20-54-21-18-50)47-41(53)46-33-13-14-35(32-10-5-4-9-31(32)33)56-39-15-16-43-40(48-39)44-28-12-11-27-23-38(52)45-34(27)24-28/h4-16,24-26H,17-23H2,1-3H3,(H,45,52)(H,43,44,48)(H2,46,47,53)
InChIKeySATISEDUDGLGFE-UHFFFAOYSA-N
XLogP7.50
TPSA156.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.86
LogP ≤ 57.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]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-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73295496) is 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)NC(=O)C5)n3)c3ccccc23)n(-c2cccc(OCCN3CCOCC3)c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is SATISEDUDGLGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N9O5/c1-42(2,3)36-26-37(51(49-36)29-7-6-8-30(25-29)55-22-19-50-17-20-54-21-18-50)47-41(53)46-33-13-14-35(32-10-5-4-9-31(32)33)56-39-15-16-43-40(48-39)44-28-12-11-27-23-38(52)45-34(27)24-28/h4-16,24-26H,17-23H2,1-3H3,(H,45,52)(H,43,44,48)(H2,46,47,53).
What are the key properties of 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 753.86 g/mol, XLogP of 7.50, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(2-oxo-1,3-dihydroindol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 73295496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).