1-ethyl-3-[5-[2-[4-[[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea

C51H53FN14O5S2 — CID 123179086

About 1-ethyl-3-[5-[2-[4-[[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-[2-[4-[[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 123179086) has the molecular formula C51H53FN14O5S2 and a molecular weight of 1025.21 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-[4-[[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[2-[4-[[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 123179086
• Molecular Formula: C51H53FN14O5S2
• Molecular Weight: 1025.21 g/mol
• Exact Mass: 1024.37
• IUPAC Name: 1-ethyl-3-[5-[2-[4-[[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(O)CCCNC(=O)Nc4nc5cc(-c6cnc(C(C)O)nc6)cc(-c6cc(CN7CCC(F)C7)ccn6)c5s4)nc3)cc(-c3cc(CN4CC(O)C4)ccn3)c2s1
• InChI: InChI=1S/C51H53FN14O5S2/c1-3-53-48(70)63-50-61-41-18-32(16-38(44(41)72-50)40-14-30(7-11-55-40)24-66-26-36(68)27-66)34-21-59-47(60-22-34)43(69)5-4-9-56-49(71)64-51-62-42-17-31(33-19-57-46(28(2)67)58-20-33)15-37(45(42)73-51)39-13-29(6-10-54-39)23-65-12-8-35(52)25-65/h6-7,10-11,13-22,28,35-36,43,67-69H,3-5,8-9,12,23-27H2,1-2H3,(H2,53,61,63,70)(H2,56,62,64,71)
• InChIKey: FLISTNRAJONNBF-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 252.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1025.21
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-[2-[4-[[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[5-[2-[4-[[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea (CID 123179086) is 1-ethyl-3-[5-[2-[4-[[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-[5-[2-[4-[[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-[5-[2-[4-[[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(O)CCCNC(=O)Nc4nc5cc(-c6cnc(C(C)O)nc6)cc(-c6cc(CN7CCC(F)C7)ccn6)c5s4)nc3)cc(-c3cc(CN4CC(O)C4)ccn3)c2s1.

What is the InChIKey of 1-ethyl-3-[5-[2-[4-[[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The InChIKey is FLISTNRAJONNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53FN14O5S2/c1-3-53-48(70)63-50-61-41-18-32(16-38(44(41)72-50)40-14-30(7-11-55-40)24-66-26-36(68)27-66)34-21-59-47(60-22-34)43(69)5-4-9-56-49(71)64-51-62-42-17-31(33-19-57-46(28(2)67)58-20-33)15-37(45(42)73-51)39-13-29(6-10-54-39)23-65-12-8-35(52)25-65/h6-7,10-11,13-22,28,35-36,43,67-69H,3-5,8-9,12,23-27H2,1-2H3,(H2,53,61,63,70)(H2,56,62,64,71).

What are the key properties of 1-ethyl-3-[5-[2-[4-[[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?

1-ethyl-3-[5-[2-[4-[[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 1025.21 g/mol, XLogP of 7.49, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[2-[4-[[7-[4-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]-5-[2-(1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxyazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 123179086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).