1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C47H53N11O5 — CID 144581972

About 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 144581972) has the molecular formula C47H53N11O5 and a molecular weight of 852.01 g/mol. Its IUPAC name is 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 144581972
• Molecular Formula: C47H53N11O5
• Molecular Weight: 852.01 g/mol
• Exact Mass: 851.42
• IUPAC Name: 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(cnn5CCN5CCOCC5)c4)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1
• InChI: InChI=1S/C47H53N11O5/c1-2-3-6-36-32-44(58(54-36)37-10-12-38(13-11-37)62-30-25-56-23-28-61-29-24-56)52-47(59)51-41-14-16-43(40-8-5-4-7-39(40)41)63-45-17-18-48-46(53-45)50-35-9-15-42-34(31-35)33-49-57(42)20-19-55-21-26-60-27-22-55/h4-5,7-18,31-33H,2-3,6,19-30H2,1H3,(H,48,50,53)(H2,51,52,59)
• InChIKey: QUABNTJDEMYEBU-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 157.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.01
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 144581972) is 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CCCCc1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5c(cnn5CCN5CCOCC5)c4)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1.

What is the InChIKey of 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is QUABNTJDEMYEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53N11O5/c1-2-3-6-36-32-44(58(54-36)37-10-12-38(13-11-37)62-30-25-56-23-28-61-29-24-56)52-47(59)51-41-14-16-43(40-8-5-4-7-39(40)41)63-45-17-18-48-46(53-45)50-35-9-15-42-34(31-35)33-49-57(42)20-19-55-21-26-60-27-22-55/h4-5,7-18,31-33H,2-3,6,19-30H2,1H3,(H,48,50,53)(H2,51,52,59).

What are the key properties of 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 852.01 g/mol, XLogP of 7.73, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[[1-(2-morpholin-4-ylethyl)indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 144581972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).