1-[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]-3-[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;molecular hydrogen

C37H46N7O3P — CID 144581942

About 1-[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]-3-[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;molecular hydrogen

1-[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]-3-[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;molecular hydrogen (PubChem CID 144581942) has the molecular formula C37H46N7O3P and a molecular weight of 667.80 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]-3-[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]-3-[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;molecular hydrogen
• PubChem CID: 144581942
• Molecular Formula: C37H46N7O3P
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.34
• IUPAC Name: 1-[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]-3-[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;molecular hydrogen
• SMILES: C=C/C=C(\C=C)Nc1nccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(CP(C)(C)=O)c3)c3ccccc23)n1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C37H40N7O3P.3H2/c1-8-13-26(9-2)39-35-38-21-20-34(42-35)47-31-19-18-30(28-16-10-11-17-29(28)31)40-36(45)41-33-23-32(37(3,4)5)43-44(33)27-15-12-14-25(22-27)24-48(6,7)46;;;/h8-23H,1-2,24H2,3-7H3,(H,38,39,42)(H2,40,41,45);3*1H/b26-13+
• InChIKey: JFRXMDAMTSTANO-UWOSPMQOSA-N
• XLogP: 10.08
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	10.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]-3-[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;molecular hydrogen?

The IUPAC name of 1-[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]-3-[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;molecular hydrogen (CID 144581942) is 1-[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]-3-[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;molecular hydrogen.

What is the SMILES notation for 1-[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]-3-[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;molecular hydrogen?

The canonical SMILES for 1-[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]-3-[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;molecular hydrogen is C=C/C=C(\C=C)Nc1nccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(CP(C)(C)=O)c3)c3ccccc23)n1.[H][H].[H][H].[H][H].

What is the InChIKey of 1-[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]-3-[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;molecular hydrogen?

The InChIKey is JFRXMDAMTSTANO-UWOSPMQOSA-N. The full InChI is InChI=1S/C37H40N7O3P.3H2/c1-8-13-26(9-2)39-35-38-21-20-34(42-35)47-31-19-18-30(28-16-10-11-17-29(28)31)40-36(45)41-33-23-32(37(3,4)5)43-44(33)27-15-12-14-25(22-27)24-48(6,7)46;;;/h8-23H,1-2,24H2,3-7H3,(H,38,39,42)(H2,40,41,45);3*1H/b26-13+;;;.

What are the key properties of 1-[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]-3-[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;molecular hydrogen?

1-[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]-3-[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;molecular hydrogen has a molecular weight of 667.80 g/mol, XLogP of 10.08, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]-3-[4-[2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea;molecular hydrogen is sourced from PubChem (CID 144581942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).