1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-(2H-indazol-5-ylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea

C42H43N9O4 — CID 137045422

About 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-(2H-indazol-5-ylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea

1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-(2H-indazol-5-ylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea (PubChem CID 137045422) has the molecular formula C42H43N9O4 and a molecular weight of 737.87 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-(2H-indazol-5-ylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-(2H-indazol-5-ylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
• PubChem CID: 137045422
• Molecular Formula: C42H43N9O4
• Molecular Weight: 737.87 g/mol
• Exact Mass: 737.34
• IUPAC Name: 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-(2H-indazol-5-ylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5n[nH]cc5c4)c3)c3ccccc23)n(-c2cccc(OCCN3CCOCC3)c2)n1
• InChI: InChI=1S/C42H43N9O4/c1-42(2,3)38-26-40(51(49-38)30-7-6-8-31(24-30)54-22-19-50-17-20-53-21-18-50)47-41(52)46-36-13-14-37(34-10-5-4-9-33(34)36)55-32-15-16-43-39(25-32)45-29-11-12-35-28(23-29)27-44-48-35/h4-16,23-27H,17-22H2,1-3H3,(H,43,45)(H,44,48)(H2,46,47,52)
• InChIKey: CNPBEBBPEAKVJZ-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 143.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.87
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-(2H-indazol-5-ylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-(2H-indazol-5-ylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea (CID 137045422) is 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-(2H-indazol-5-ylamino)-4-pyridinyl]oxy]naphthalen-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-(2H-indazol-5-ylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-(2H-indazol-5-ylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5n[nH]cc5c4)c3)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-(2H-indazol-5-ylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea?

The InChIKey is CNPBEBBPEAKVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N9O4/c1-42(2,3)38-26-40(51(49-38)30-7-6-8-31(24-30)54-22-19-50-17-20-53-21-18-50)47-41(52)46-36-13-14-37(34-10-5-4-9-33(34)36)55-32-15-16-43-39(25-32)45-29-11-12-35-28(23-29)27-44-48-35/h4-16,23-27H,17-22H2,1-3H3,(H,43,45)(H,44,48)(H2,46,47,52).

What are the key properties of 1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-(2H-indazol-5-ylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea?

1-[3-tert-butyl-1-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[[2-(2H-indazol-5-ylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea has a molecular weight of 737.87 g/mol, XLogP of 8.49, 11 rotatable bonds, 4 hydrogen bond donors, and 10 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-(2H-indazol-5-ylamino)-4-pyridinyl]oxy]naphthalen-1-yl]urea is sourced from PubChem (CID 137045422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).