deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

C43H48IN9O6 — CID 160946218

About deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide

deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (PubChem CID 160946218) has the molecular formula C43H48IN9O6 and a molecular weight of 914.82 g/mol. Its IUPAC name is deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

Molecular Properties

• Compound Name: deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
• PubChem CID: 160946218
• Molecular Formula: C43H48IN9O6
• Molecular Weight: 914.82 g/mol
• Exact Mass: 914.28
• IUPAC Name: deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
• SMILES: COc1ccc(-n2nc(C(C)C)cc2NC(=O)Nc2ccc(Oc3cc(Nc4cc(OC)cc(C(=O)NCCN5CCOCC5)c4)ncn3)c3ccccc23)cc1.[2H]CI
• InChI: InChI=1S/C42H45N9O6.CH3I/c1-27(2)36-24-39(51(49-36)30-9-11-31(54-3)12-10-30)48-42(53)47-35-13-14-37(34-8-6-5-7-33(34)35)57-40-25-38(44-26-45-40)46-29-21-28(22-32(23-29)55-4)41(52)43-15-16-50-17-19-56-20-18-50;1-2/h5-14,21-27H,15-20H2,1-4H3,(H,43,52)(H,44,45,46)(H2,47,48,53);1H3/i;1D
• InChIKey: SVDMJYOLUUDERV-DIYDOPDJSA-N
• XLogP: 8.25
• TPSA: 166.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.82
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The IUPAC name of deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide (CID 160946218) is deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide.

What is the SMILES notation for deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The canonical SMILES for deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is COc1ccc(-n2nc(C(C)C)cc2NC(=O)Nc2ccc(Oc3cc(Nc4cc(OC)cc(C(=O)NCCN5CCOCC5)c4)ncn3)c3ccccc23)cc1.[2H]CI.

What is the InChIKey of deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

The InChIKey is SVDMJYOLUUDERV-DIYDOPDJSA-N. The full InChI is InChI=1S/C42H45N9O6.CH3I/c1-27(2)36-24-39(51(49-36)30-9-11-31(54-3)12-10-30)48-42(53)47-35-13-14-37(34-8-6-5-7-33(34)35)57-40-25-38(44-26-45-40)46-29-21-28(22-32(23-29)55-4)41(52)43-15-16-50-17-19-56-20-18-50;1-2/h5-14,21-27H,15-20H2,1-4H3,(H,43,52)(H,44,45,46)(H2,47,48,53);1H3/i;1D.

What are the key properties of deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide?

deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide has a molecular weight of 914.82 g/mol, XLogP of 8.25, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for deuterio(iodo)methane;3-methoxy-5-[[6-[4-[[1-(4-methoxyphenyl)-3-propan-2-ylpyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide is sourced from PubChem (CID 160946218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).