1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C44H46N10O4 — CID 159271009

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 159271009) has the molecular formula C44H46N10O4 and a molecular weight of 778.92 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 159271009
• Molecular Formula: C44H46N10O4
• Molecular Weight: 778.92 g/mol
• Exact Mass: 778.37
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]nc(C(=O)CCCN6CCOCC6)c5c4)n3)c3ccccc23)cc1
• InChI: InChI=1S/C44H46N10O4/c1-28-11-14-30(15-12-28)54-39(27-38(52-54)44(2,3)4)48-43(56)47-34-17-18-37(32-9-6-5-8-31(32)34)58-40-19-20-45-42(49-40)46-29-13-16-35-33(26-29)41(51-50-35)36(55)10-7-21-53-22-24-57-25-23-53/h5-6,8-9,11-20,26-27H,7,10,21-25H2,1-4H3,(H,50,51)(H,45,46,49)(H2,47,48,56)
• InChIKey: MAGCBWMIDMNTKQ-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 164.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.92
LogP ≤ 5	8.77
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-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 159271009) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5[nH]nc(C(=O)CCCN6CCOCC6)c5c4)n3)c3ccccc23)cc1.

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

The InChIKey is MAGCBWMIDMNTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N10O4/c1-28-11-14-30(15-12-28)54-39(27-38(52-54)44(2,3)4)48-43(56)47-34-17-18-37(32-9-6-5-8-31(32)34)58-40-19-20-45-42(49-40)46-29-13-16-35-33(26-29)41(51-50-35)36(55)10-7-21-53-22-24-57-25-23-53/h5-6,8-9,11-20,26-27H,7,10,21-25H2,1-4H3,(H,50,51)(H,45,46,49)(H2,47,48,56).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 778.92 g/mol, XLogP of 8.77, 12 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-methylphenyl)pyrazol-5-yl]-3-[4-[2-[[3-(4-morpholin-4-ylbutanoyl)-1H-indazol-5-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 159271009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).