1-[(E)-1-(3-dimethylphosphanylanilino)-3-imino-4,4-dimethylpent-1-enyl]-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C38H40N9O2P — CID 137141079

About 1-[(E)-1-(3-dimethylphosphanylanilino)-3-imino-4,4-dimethylpent-1-enyl]-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[(E)-1-(3-dimethylphosphanylanilino)-3-imino-4,4-dimethylpent-1-enyl]-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 137141079) has the molecular formula C38H40N9O2P and a molecular weight of 685.77 g/mol. Its IUPAC name is 1-[(E)-1-(3-dimethylphosphanylanilino)-3-imino-4,4-dimethylpent-1-enyl]-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[(E)-1-(3-dimethylphosphanylanilino)-3-imino-4,4-dimethylpent-1-enyl]-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 137141079
• Molecular Formula: C38H40N9O2P
• Molecular Weight: 685.77 g/mol
• Exact Mass: 685.30
• IUPAC Name: 1-[(E)-1-(3-dimethylphosphanylanilino)-3-imino-4,4-dimethylpent-1-enyl]-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: [H]/N=C(/C=C(/NC(=O)Nc1ccc(Oc2ccnc(Nc3cc(C)c4[nH]ncc4c3)n2)c2ccccc12)Nc1cccc(P(C)C)c1)C(C)(C)C
• InChI: InChI=1S/C38H40N9O2P/c1-23-18-26(19-24-22-41-47-35(23)24)43-36-40-17-16-34(46-36)49-31-15-14-30(28-12-7-8-13-29(28)31)44-37(48)45-33(21-32(39)38(2,3)4)42-25-10-9-11-27(20-25)50(5)6/h7-22,39,42H,1-6H3,(H,41,47)(H,40,43,46)(H2,44,45,48)/b33-21+,39-32-
• InChIKey: VOTGKFXNDSOFOQ-QMBYDVALSA-N
• XLogP: 8.86
• TPSA: 152.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.77
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(3-dimethylphosphanylanilino)-3-imino-4,4-dimethylpent-1-enyl]-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[(E)-1-(3-dimethylphosphanylanilino)-3-imino-4,4-dimethylpent-1-enyl]-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 137141079) is 1-[(E)-1-(3-dimethylphosphanylanilino)-3-imino-4,4-dimethylpent-1-enyl]-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[(E)-1-(3-dimethylphosphanylanilino)-3-imino-4,4-dimethylpent-1-enyl]-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[(E)-1-(3-dimethylphosphanylanilino)-3-imino-4,4-dimethylpent-1-enyl]-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is [H]/N=C(/C=C(/NC(=O)Nc1ccc(Oc2ccnc(Nc3cc(C)c4[nH]ncc4c3)n2)c2ccccc12)Nc1cccc(P(C)C)c1)C(C)(C)C.

What is the InChIKey of 1-[(E)-1-(3-dimethylphosphanylanilino)-3-imino-4,4-dimethylpent-1-enyl]-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is VOTGKFXNDSOFOQ-QMBYDVALSA-N. The full InChI is InChI=1S/C38H40N9O2P/c1-23-18-26(19-24-22-41-47-35(23)24)43-36-40-17-16-34(46-36)49-31-15-14-30(28-12-7-8-13-29(28)31)44-37(48)45-33(21-32(39)38(2,3)4)42-25-10-9-11-27(20-25)50(5)6/h7-22,39,42H,1-6H3,(H,41,47)(H,40,43,46)(H2,44,45,48)/b33-21+,39-32-.

What are the key properties of 1-[(E)-1-(3-dimethylphosphanylanilino)-3-imino-4,4-dimethylpent-1-enyl]-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[(E)-1-(3-dimethylphosphanylanilino)-3-imino-4,4-dimethylpent-1-enyl]-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 685.77 g/mol, XLogP of 8.86, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-1-(3-dimethylphosphanylanilino)-3-imino-4,4-dimethylpent-1-enyl]-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 137141079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).