1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C42H44N10O4 — CID 137045433

About 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-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-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 137045433) has the molecular formula C42H44N10O4 and a molecular weight of 752.88 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 137045433
• Molecular Formula: C42H44N10O4
• Molecular Weight: 752.88 g/mol
• Exact Mass: 752.35
• IUPAC Name: 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(OCCN5CCOCC5)cc4)c4ccccc34)n2)cc2c[nH]nc12
• InChI: InChI=1S/C42H44N10O4/c1-27-23-29(24-28-26-44-49-39(27)28)45-40-43-16-15-38(48-40)56-35-14-13-34(32-7-5-6-8-33(32)35)46-41(53)47-37-25-36(42(2,3)4)50-52(37)30-9-11-31(12-10-30)55-22-19-51-17-20-54-21-18-51/h5-16,23-26H,17-22H2,1-4H3,(H,44,49)(H,43,45,48)(H2,46,47,53)
• InChIKey: XTWSYOAQXZVJEI-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 156.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.88
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[(7-methyl-2H-indazol-5-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-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 137045433) is 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-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-[(7-methyl-2H-indazol-5-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-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(OCCN5CCOCC5)cc4)c4ccccc34)n2)cc2c[nH]nc12.

What is the InChIKey of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is XTWSYOAQXZVJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N10O4/c1-27-23-29(24-28-26-44-49-39(27)28)45-40-43-16-15-38(48-40)56-35-14-13-34(32-7-5-6-8-33(32)35)46-41(53)47-37-25-36(42(2,3)4)50-52(37)30-9-11-31(12-10-30)55-22-19-51-17-20-54-21-18-51/h5-16,23-26H,17-22H2,1-4H3,(H,44,49)(H,43,45,48)(H2,46,47,53).

What are the key properties of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[2-[(7-methyl-2H-indazol-5-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-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 752.88 g/mol, XLogP of 8.19, 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-[(7-methyl-2H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 137045433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).