1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[4-[4-(3-morpholin-4-ylpropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea

C27H29N7O3S — CID 118717197

About 1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[4-[4-(3-morpholin-4-ylpropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea

1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[4-[4-(3-morpholin-4-ylpropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 118717197) has the molecular formula C27H29N7O3S and a molecular weight of 531.64 g/mol. Its IUPAC name is 1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[4-[4-(3-morpholin-4-ylpropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[4-[4-(3-morpholin-4-ylpropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
• PubChem CID: 118717197
• Molecular Formula: C27H29N7O3S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.21
• IUPAC Name: 1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[4-[4-(3-morpholin-4-ylpropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
• SMILES: O=C(N/N=C/c1cccc(O)c1)Nc1ccc(-c2nc(NCCCN3CCOCC3)c3sccc3n2)cc1
• InChI: InChI=1S/C27H29N7O3S/c35-22-4-1-3-19(17-22)18-29-33-27(36)30-21-7-5-20(6-8-21)25-31-23-9-16-38-24(23)26(32-25)28-10-2-11-34-12-14-37-15-13-34/h1,3-9,16-18,35H,2,10-15H2,(H,28,31,32)(H2,30,33,36)/b29-18+
• InChIKey: BPJNAIQHLJNMQW-RDRPBHBLSA-N
• XLogP: 4.35
• TPSA: 124.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[4-[4-(3-morpholin-4-ylpropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?

The IUPAC name of 1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[4-[4-(3-morpholin-4-ylpropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea (CID 118717197) is 1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[4-[4-(3-morpholin-4-ylpropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[4-[4-(3-morpholin-4-ylpropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?

The canonical SMILES for 1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[4-[4-(3-morpholin-4-ylpropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea is O=C(N/N=C/c1cccc(O)c1)Nc1ccc(-c2nc(NCCCN3CCOCC3)c3sccc3n2)cc1.

What is the InChIKey of 1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[4-[4-(3-morpholin-4-ylpropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?

The InChIKey is BPJNAIQHLJNMQW-RDRPBHBLSA-N. The full InChI is InChI=1S/C27H29N7O3S/c35-22-4-1-3-19(17-22)18-29-33-27(36)30-21-7-5-20(6-8-21)25-31-23-9-16-38-24(23)26(32-25)28-10-2-11-34-12-14-37-15-13-34/h1,3-9,16-18,35H,2,10-15H2,(H,28,31,32)(H2,30,33,36)/b29-18+.

What are the key properties of 1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[4-[4-(3-morpholin-4-ylpropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?

1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[4-[4-(3-morpholin-4-ylpropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 531.64 g/mol, XLogP of 4.35, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-(3-hydroxyphenyl)methylideneamino]-3-[4-[4-(3-morpholin-4-ylpropylamino)thieno[3,2-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 118717197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).