[5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid

C37H33N9O5 — CID 118235997

About [5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid

[5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid (PubChem CID 118235997) has the molecular formula C37H33N9O5 and a molecular weight of 683.73 g/mol. Its IUPAC name is [5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid
• PubChem CID: 118235997
• Molecular Formula: C37H33N9O5
• Molecular Weight: 683.73 g/mol
• Exact Mass: 683.26
• IUPAC Name: [5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5onc(NC(=O)O)c5c4)n3)c3ccccc23)cc1
• InChI: InChI=1S/C37H33N9O5/c1-21-9-12-23(13-10-21)46-31(20-30(44-46)37(2,3)4)41-35(47)40-27-14-16-28(25-8-6-5-7-24(25)27)50-32-17-18-38-34(42-32)39-22-11-15-29-26(19-22)33(45-51-29)43-36(48)49/h5-20H,1-4H3,(H,43,45)(H,48,49)(H,38,39,42)(H2,40,41,47)
• InChIKey: CADRJVYMQVWBKL-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 181.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.73
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid?

The IUPAC name of [5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid (CID 118235997) is [5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid.

What is the SMILES notation for [5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid?

The canonical SMILES for [5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5onc(NC(=O)O)c5c4)n3)c3ccccc23)cc1.

What is the InChIKey of [5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid?

The InChIKey is CADRJVYMQVWBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N9O5/c1-21-9-12-23(13-10-21)46-31(20-30(44-46)37(2,3)4)41-35(47)40-27-14-16-28(25-8-6-5-7-24(25)27)50-32-17-18-38-34(42-32)39-22-11-15-29-26(19-22)33(45-51-29)43-36(48)49/h5-20H,1-4H3,(H,43,45)(H,48,49)(H,38,39,42)(H2,40,41,47).

What are the key properties of [5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid?

[5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid has a molecular weight of 683.73 g/mol, XLogP of 8.83, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-1,2-benzoxazol-3-yl]carbamic acid is sourced from PubChem (CID 118235997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).