1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[6-(2H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C41H42N10O4 — CID 137045432

About 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[6-(2H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[6-(2H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 137045432) has the molecular formula C41H42N10O4 and a molecular weight of 738.85 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[6-(2H-indazol-5-ylamino)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-[6-(2H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 137045432
• Molecular Formula: C41H42N10O4
• Molecular Weight: 738.85 g/mol
• Exact Mass: 738.34
• IUPAC Name: 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[6-(2H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cc(Nc4ccc5n[nH]cc5c4)ncn3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1
• InChI: InChI=1S/C41H42N10O4/c1-41(2,3)36-23-38(51(49-36)29-9-11-30(12-10-29)54-21-18-50-16-19-53-20-17-50)47-40(52)46-34-14-15-35(32-7-5-4-6-31(32)34)55-39-24-37(42-26-43-39)45-28-8-13-33-27(22-28)25-44-48-33/h4-15,22-26H,16-21H2,1-3H3,(H,44,48)(H,42,43,45)(H2,46,47,52)
• InChIKey: IRXWZAWSUMZCBD-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 156.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.85
LogP ≤ 5	7.88
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-[6-(2H-indazol-5-ylamino)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-[6-(2H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 137045432) is 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[6-(2H-indazol-5-ylamino)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-[6-(2H-indazol-5-ylamino)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-[6-(2H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cc(Nc4ccc5n[nH]cc5c4)ncn3)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-[6-(2H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is IRXWZAWSUMZCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N10O4/c1-41(2,3)36-23-38(51(49-36)29-9-11-30(12-10-29)54-21-18-50-16-19-53-20-17-50)47-40(52)46-34-14-15-35(32-7-5-4-6-31(32)34)55-39-24-37(42-26-43-39)45-28-8-13-33-27(22-28)25-44-48-33/h4-15,22-26H,16-21H2,1-3H3,(H,44,48)(H,42,43,45)(H2,46,47,52).

What are the key properties of 1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[6-(2H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]-3-[4-[6-(2H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 738.85 g/mol, XLogP of 7.88, 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-[6-(2H-indazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 137045432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).