1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea

C27H27FN8O2 — CID 154978083

About 1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea

1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea (PubChem CID 154978083) has the molecular formula C27H27FN8O2 and a molecular weight of 514.57 g/mol. Its IUPAC name is 1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea
• PubChem CID: 154978083
• Molecular Formula: C27H27FN8O2
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.22
• IUPAC Name: 1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea
• SMILES: C=C(F)/C=C(\C=C/C)c1cc(NC(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)n[nH]1
• InChI: InChI=1S/C27H27FN8O2/c1-3-4-19(13-17(2)28)23-15-24(35-34-23)33-27(37)31-20-7-5-18(6-8-20)22-14-21-25(32-22)29-16-30-26(21)36-9-11-38-12-10-36/h3-8,13-16H,2,9-12H2,1H3,(H,29,30,32)(H3,31,33,34,35,37)/b4-3-,19-13+
• InChIKey: YDRJORHQTYFQCD-MBVPVLJXSA-N
• XLogP: 5.27
• TPSA: 123.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea?

The IUPAC name of 1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea (CID 154978083) is 1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea.

What is the SMILES notation for 1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea?

The canonical SMILES for 1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea is C=C(F)/C=C(\C=C/C)c1cc(NC(=O)Nc2ccc(-c3cc4c(N5CCOCC5)ncnc4[nH]3)cc2)n[nH]1.

What is the InChIKey of 1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea?

The InChIKey is YDRJORHQTYFQCD-MBVPVLJXSA-N. The full InChI is InChI=1S/C27H27FN8O2/c1-3-4-19(13-17(2)28)23-15-24(35-34-23)33-27(37)31-20-7-5-18(6-8-20)22-14-21-25(32-22)29-16-30-26(21)36-9-11-38-12-10-36/h3-8,13-16H,2,9-12H2,1H3,(H,29,30,32)(H3,31,33,34,35,37)/b4-3-,19-13+.

What are the key properties of 1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea?

1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea has a molecular weight of 514.57 g/mol, XLogP of 5.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(3E,5Z)-2-fluorohepta-1,3,5-trien-4-yl]-1H-pyrazol-3-yl]-3-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]urea is sourced from PubChem (CID 154978083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).