1-[N-[3-(dimethylphosphorylmethyl)phenyl]-C-(2-imino-3-methylbutyl)carbonimidoyl]-3-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C44H49N8O5P — CID 137053464

About 1-[N-[3-(dimethylphosphorylmethyl)phenyl]-C-(2-imino-3-methylbutyl)carbonimidoyl]-3-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[N-[3-(dimethylphosphorylmethyl)phenyl]-C-(2-imino-3-methylbutyl)carbonimidoyl]-3-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 137053464) has the molecular formula C44H49N8O5P and a molecular weight of 800.90 g/mol. Its IUPAC name is 1-[N-[3-(dimethylphosphorylmethyl)phenyl]-C-(2-imino-3-methylbutyl)carbonimidoyl]-3-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[N-[3-(dimethylphosphorylmethyl)phenyl]-C-(2-imino-3-methylbutyl)carbonimidoyl]-3-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 137053464
• Molecular Formula: C44H49N8O5P
• Molecular Weight: 800.90 g/mol
• Exact Mass: 800.36
• IUPAC Name: 1-[N-[3-(dimethylphosphorylmethyl)phenyl]-C-(2-imino-3-methylbutyl)carbonimidoyl]-3-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: [H]/N=C(/C/C(=N/c1cccc(CP(C)(C)=O)c1)NC(=O)Nc1ccc(Oc2ccnc(Nc3cc(C#C)cc(OCCN4CCOCC4)c3)n2)c2ccccc12)C(C)C
• InChI: InChI=1S/C44H49N8O5P/c1-6-31-24-34(27-35(26-31)56-23-20-52-18-21-55-22-19-52)48-43-46-17-16-42(51-43)57-40-15-14-39(36-12-7-8-13-37(36)40)49-44(53)50-41(28-38(45)30(2)3)47-33-11-9-10-32(25-33)29-58(4,5)54/h1,7-17,24-27,30,45H,18-23,28-29H2,2-5H3,(H,46,48,51)(H2,47,49,50,53)/b45-38-
• InChIKey: YPEBRGIUMYENHR-JYRXYQGCSA-N
• XLogP: 8.90
• TPSA: 163.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.90
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[N-[3-(dimethylphosphorylmethyl)phenyl]-C-(2-imino-3-methylbutyl)carbonimidoyl]-3-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[N-[3-(dimethylphosphorylmethyl)phenyl]-C-(2-imino-3-methylbutyl)carbonimidoyl]-3-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 137053464) is 1-[N-[3-(dimethylphosphorylmethyl)phenyl]-C-(2-imino-3-methylbutyl)carbonimidoyl]-3-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[N-[3-(dimethylphosphorylmethyl)phenyl]-C-(2-imino-3-methylbutyl)carbonimidoyl]-3-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[N-[3-(dimethylphosphorylmethyl)phenyl]-C-(2-imino-3-methylbutyl)carbonimidoyl]-3-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is [H]/N=C(/C/C(=N/c1cccc(CP(C)(C)=O)c1)NC(=O)Nc1ccc(Oc2ccnc(Nc3cc(C#C)cc(OCCN4CCOCC4)c3)n2)c2ccccc12)C(C)C.

What is the InChIKey of 1-[N-[3-(dimethylphosphorylmethyl)phenyl]-C-(2-imino-3-methylbutyl)carbonimidoyl]-3-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is YPEBRGIUMYENHR-JYRXYQGCSA-N. The full InChI is InChI=1S/C44H49N8O5P/c1-6-31-24-34(27-35(26-31)56-23-20-52-18-21-55-22-19-52)48-43-46-17-16-42(51-43)57-40-15-14-39(36-12-7-8-13-37(36)40)49-44(53)50-41(28-38(45)30(2)3)47-33-11-9-10-32(25-33)29-58(4,5)54/h1,7-17,24-27,30,45H,18-23,28-29H2,2-5H3,(H,46,48,51)(H2,47,49,50,53)/b45-38-.

What are the key properties of 1-[N-[3-(dimethylphosphorylmethyl)phenyl]-C-(2-imino-3-methylbutyl)carbonimidoyl]-3-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[N-[3-(dimethylphosphorylmethyl)phenyl]-C-(2-imino-3-methylbutyl)carbonimidoyl]-3-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 800.90 g/mol, XLogP of 8.90, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[N-[3-(dimethylphosphorylmethyl)phenyl]-C-(2-imino-3-methylbutyl)carbonimidoyl]-3-[4-[2-[3-ethynyl-5-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 137053464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).