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

C44H47N9O5 — CID 73296003

IUPAC1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)NC(=O)C5(C)C)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1
InChIInChI=1S/C44H47N9O5/c1-43(2,3)37-27-38(53(51-37)29-11-13-30(14-12-29)57-25-22-52-20-23-56-24-21-52)49-42(55)48-34-16-17-36(32-9-7-6-8-31(32)34)58-39-18-19-45-41(50-39)46-28-10-15-33-35(26-28)47-40(54)44(33,4)5/h6-19,26-27H,20-25H2,1-5H3,(H,47,54)(H,45,46,50)(H2,48,49,55)
InChIKeySALBBGQOFCZHKF-UHFFFAOYSA-N
MW781.92 g/mol
LogP8.23
Rot. Bonds11

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

1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73296003) has the molecular formula C44H47N9O5 and a molecular weight of 781.92 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
PubChem CID73296003
Molecular FormulaC44H47N9O5
Molecular Weight781.92 g/mol
Exact Mass781.37
IUPAC Name1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)NC(=O)C5(C)C)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1
InChIInChI=1S/C44H47N9O5/c1-43(2,3)37-27-38(53(51-37)29-11-13-30(14-12-29)57-25-22-52-20-23-56-24-21-52)49-42(55)48-34-16-17-36(32-9-7-6-8-31(32)34)58-39-18-19-45-41(50-39)46-28-10-15-33-35(26-28)47-40(54)44(33,4)5/h6-19,26-27H,20-25H2,1-5H3,(H,47,54)(H,45,46,50)(H2,48,49,55)
InChIKeySALBBGQOFCZHKF-UHFFFAOYSA-N
XLogP8.23
TPSA156.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.92
LogP ≤ 58.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3,3-dimethyl-2-oxo-1H-indol-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-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73296003) is 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(c4)NC(=O)C5(C)C)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
The InChIKey is SALBBGQOFCZHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N9O5/c1-43(2,3)37-27-38(53(51-37)29-11-13-30(14-12-29)57-25-22-52-20-23-56-24-21-52)49-42(55)48-34-16-17-36(32-9-7-6-8-31(32)34)58-39-18-19-45-41(50-39)46-28-10-15-33-35(26-28)47-40(54)44(33,4)5/h6-19,26-27H,20-25H2,1-5H3,(H,47,54)(H,45,46,50)(H2,48,49,55).
What are the key properties of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?
1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 781.92 g/mol, XLogP of 8.23, 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-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 73296003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).