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

C40H41N11O4 — CID 73296755

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

1-[4-[2-(2H-benzotriazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]urea (PubChem CID 73296755) has the molecular formula C40H41N11O4 and a molecular weight of 739.84 g/mol. Its IUPAC name is 1-[4-[2-(2H-benzotriazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-[2-(2H-benzotriazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]urea
• PubChem CID: 73296755
• Molecular Formula: C40H41N11O4
• Molecular Weight: 739.84 g/mol
• Exact Mass: 739.33
• IUPAC Name: 1-[4-[2-(2H-benzotriazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5n[nH]nc5c4)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1
• InChI: InChI=1S/C40H41N11O4/c1-40(2,3)35-25-36(51(48-35)27-9-11-28(12-10-27)54-23-20-50-18-21-53-22-19-50)44-39(52)43-31-14-15-34(30-7-5-4-6-29(30)31)55-37-16-17-41-38(45-37)42-26-8-13-32-33(24-26)47-49-46-32/h4-17,24-25H,18-23H2,1-3H3,(H,41,42,45)(H2,43,44,52)(H,46,47,49)
• InChIKey: ICUDJSJDWWDBHD-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 169.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.84
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2H-benzotriazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]urea?

The IUPAC name of 1-[4-[2-(2H-benzotriazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]urea (CID 73296755) is 1-[4-[2-(2H-benzotriazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-[2-(2H-benzotriazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-[2-(2H-benzotriazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5n[nH]nc5c4)n3)c3ccccc23)n(-c2ccc(OCCN3CCOCC3)cc2)n1.

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

The InChIKey is ICUDJSJDWWDBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N11O4/c1-40(2,3)35-25-36(51(48-35)27-9-11-28(12-10-27)54-23-20-50-18-21-53-22-19-50)44-39(52)43-31-14-15-34(30-7-5-4-6-29(30)31)55-37-16-17-41-38(45-37)42-26-8-13-32-33(24-26)47-49-46-32/h4-17,24-25H,18-23H2,1-3H3,(H,41,42,45)(H2,43,44,52)(H,46,47,49).

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

1-[4-[2-(2H-benzotriazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]urea has a molecular weight of 739.84 g/mol, XLogP of 7.28, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(2H-benzotriazol-5-ylamino)pyrimidin-4-yl]oxynaphthalen-1-yl]-3-[3-tert-butyl-1-[4-(2-morpholin-4-ylethoxy)phenyl]pyrazol-5-yl]urea is sourced from PubChem (CID 73296755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).