N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide

C42H47N9O4 — CID 144572967

About N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide

N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide (PubChem CID 144572967) has the molecular formula C42H47N9O4 and a molecular weight of 741.90 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide
• PubChem CID: 144572967
• Molecular Formula: C42H47N9O4
• Molecular Weight: 741.90 g/mol
• Exact Mass: 741.38
• IUPAC Name: N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide
• SMILES: CCCC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(C(=O)NCCN(C)C)c4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1
• InChI: InChI=1S/C42H47N9O4/c1-7-10-28(3)36-26-38(51(49-36)31-15-13-27(2)14-16-31)47-42(53)46-35-17-18-37(34-12-9-8-11-33(34)35)55-39-19-20-44-41(48-39)45-30-23-29(24-32(25-30)54-6)40(52)43-21-22-50(4)5/h8-9,11-20,23-26,28H,7,10,21-22H2,1-6H3,(H,43,52)(H,44,45,48)(H2,46,47,53)
• InChIKey: OCOJTKQYFMZDKH-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 147.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.90
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide (CID 144572967) is N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide is CCCC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(C(=O)NCCN(C)C)c4)n3)c3ccccc23)n(-c2ccc(C)cc2)n1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide?

The InChIKey is OCOJTKQYFMZDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N9O4/c1-7-10-28(3)36-26-38(51(49-36)31-15-13-27(2)14-16-31)47-42(53)46-35-17-18-37(34-12-9-8-11-33(34)35)55-39-19-20-44-41(48-39)45-30-23-29(24-32(25-30)54-6)40(52)43-21-22-50(4)5/h8-9,11-20,23-26,28H,7,10,21-22H2,1-6H3,(H,43,52)(H,44,45,48)(H2,46,47,53).

What are the key properties of N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide?

N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide has a molecular weight of 741.90 g/mol, XLogP of 8.51, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-3-methoxy-5-[[4-[4-[[1-(4-methylphenyl)-3-pentan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 144572967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).