5-[[4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N,N-dimethyl-2H-indazole-3-carboxamide

C39H38N10O4 — CID 137045419

About 5-[[4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N,N-dimethyl-2H-indazole-3-carboxamide

5-[[4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N,N-dimethyl-2H-indazole-3-carboxamide (PubChem CID 137045419) has the molecular formula C39H38N10O4 and a molecular weight of 710.80 g/mol. Its IUPAC name is 5-[[4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N,N-dimethyl-2H-indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[[4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N,N-dimethyl-2H-indazole-3-carboxamide
• PubChem CID: 137045419
• Molecular Formula: C39H38N10O4
• Molecular Weight: 710.80 g/mol
• Exact Mass: 710.31
• IUPAC Name: 5-[[4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N,N-dimethyl-2H-indazole-3-carboxamide
• SMILES: COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5n[nH]c(C(=O)N(C)C)c5c4)n3)c3ccccc23)cc1
• InChI: InChI=1S/C39H38N10O4/c1-39(2,3)32-22-33(49(47-32)24-12-14-25(52-6)15-13-24)43-38(51)42-29-17-18-31(27-10-8-7-9-26(27)29)53-34-19-20-40-37(44-34)41-23-11-16-30-28(21-23)35(46-45-30)36(50)48(4)5/h7-22H,1-6H3,(H,45,46)(H,40,41,44)(H2,42,43,51)
• InChIKey: ZIINFLBIDWJGEF-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 164.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.80
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N,N-dimethyl-2H-indazole-3-carboxamide?

The IUPAC name of 5-[[4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N,N-dimethyl-2H-indazole-3-carboxamide (CID 137045419) is 5-[[4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N,N-dimethyl-2H-indazole-3-carboxamide.

What is the SMILES notation for 5-[[4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N,N-dimethyl-2H-indazole-3-carboxamide?

The canonical SMILES for 5-[[4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N,N-dimethyl-2H-indazole-3-carboxamide is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3ccnc(Nc4ccc5n[nH]c(C(=O)N(C)C)c5c4)n3)c3ccccc23)cc1.

What is the InChIKey of 5-[[4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N,N-dimethyl-2H-indazole-3-carboxamide?

The InChIKey is ZIINFLBIDWJGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N10O4/c1-39(2,3)32-22-33(49(47-32)24-12-14-25(52-6)15-13-24)43-38(51)42-29-17-18-31(27-10-8-7-9-26(27)29)53-34-19-20-40-37(44-34)41-23-11-16-30-28(21-23)35(46-45-30)36(50)48(4)5/h7-22H,1-6H3,(H,45,46)(H,40,41,44)(H2,42,43,51).

What are the key properties of 5-[[4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N,N-dimethyl-2H-indazole-3-carboxamide?

5-[[4-[4-[[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N,N-dimethyl-2H-indazole-3-carboxamide has a molecular weight of 710.80 g/mol, XLogP of 7.88, 9 rotatable bonds, 4 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-methoxyphenyl)pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N,N-dimethyl-2H-indazole-3-carboxamide is sourced from PubChem (CID 137045419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).