1-ethyl-3-[5-[2-[4-[[5-[2-[4-[[7-[4-[[(3S)-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]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea

C77H80FN21O8S3 — CID 130256305

About 1-ethyl-3-[5-[2-[4-[[5-[2-[4-[[7-[4-[[(3S)-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]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[5-[2-[4-[[5-[2-[4-[[7-[4-[[(3S)-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]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 130256305) has the molecular formula C77H80FN21O8S3 and a molecular weight of 1542.82 g/mol. Its IUPAC name is 1-ethyl-3-[5-[2-[4-[[5-[2-[4-[[7-[4-[[(3S)-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]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[5-[2-[4-[[5-[2-[4-[[7-[4-[[(3S)-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]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 130256305
• Molecular Formula: C77H80FN21O8S3
• Molecular Weight: 1542.82 g/mol
• Exact Mass: 1541.56
• IUPAC Name: 1-ethyl-3-[5-[2-[4-[[5-[2-[4-[[7-[4-[[(3S)-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]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(C(O)CCCNC(=O)Nc4nc5cc(-c6cnc(C(O)CCCNC(=O)Nc7nc8cc(-c9cnc(C(C)O)nc9)cc(-c9cc(CN%10CC[C@H](F)C%10)ccn9)c8s7)nc6)cc(-c6cc(CN7CC(O)C7)ccn6)c5s4)nc3)cc(-c3cc(CN4CC(C)(O)C4)ccn3)c2s1
• InChI: InChI=1S/C77H80FN21O8S3/c1-4-79-71(104)94-74-91-60-26-48(24-56(65(60)108-74)59-21-45(11-17-82-59)36-99-40-77(3,107)41-99)51-32-89-70(90-33-51)64(103)8-6-14-84-73(106)96-76-93-62-27-47(23-55(67(62)110-76)58-20-44(10-16-81-58)35-98-38-53(101)39-98)50-30-87-69(88-31-50)63(102)7-5-13-83-72(105)95-75-92-61-25-46(49-28-85-68(42(2)100)86-29-49)22-54(66(61)109-75)57-19-43(9-15-80-57)34-97-18-12-52(78)37-97/h9-11,15-17,19-33,42,52-53,63-64,100-103,107H,4-8,12-14,18,34-41H2,1-3H3,(H2,79,91,94,104)(H2,83,92,95,105)(H2,84,93,96,106)/t42?,52-,63?,64?/m0/s1
• InChIKey: LCJWGONTMIJYDM-COQZOVNQSA-N
• XLogP: 10.82
• TPSA: 388.94 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 27
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1542.82
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

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-[[5-[2-[4-[[7-[4-[[(3S)-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]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-[5-[2-[4-[[5-[2-[4-[[7-[4-[[(3S)-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]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea (CID 130256305) is 1-ethyl-3-[5-[2-[4-[[5-[2-[4-[[7-[4-[[(3S)-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]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea.

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

The canonical SMILES for 1-ethyl-3-[5-[2-[4-[[5-[2-[4-[[7-[4-[[(3S)-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]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(O)CCCNC(=O)Nc4nc5cc(-c6cnc(C(O)CCCNC(=O)Nc7nc8cc(-c9cnc(C(C)O)nc9)cc(-c9cc(CN%10CC[C@H](F)C%10)ccn9)c8s7)nc6)cc(-c6cc(CN7CC(O)C7)ccn6)c5s4)nc3)cc(-c3cc(CN4CC(C)(O)C4)ccn3)c2s1.

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

The InChIKey is LCJWGONTMIJYDM-COQZOVNQSA-N. The full InChI is InChI=1S/C77H80FN21O8S3/c1-4-79-71(104)94-74-91-60-26-48(24-56(65(60)108-74)59-21-45(11-17-82-59)36-99-40-77(3,107)41-99)51-32-89-70(90-33-51)64(103)8-6-14-84-73(106)96-76-93-62-27-47(23-55(67(62)110-76)58-20-44(10-16-81-58)35-98-38-53(101)39-98)50-30-87-69(88-31-50)63(102)7-5-13-83-72(105)95-75-92-61-25-46(49-28-85-68(42(2)100)86-29-49)22-54(66(61)109-75)57-19-43(9-15-80-57)34-97-18-12-52(78)37-97/h9-11,15-17,19-33,42,52-53,63-64,100-103,107H,4-8,12-14,18,34-41H2,1-3H3,(H2,79,91,94,104)(H2,83,92,95,105)(H2,84,93,96,106)/t42?,52-,63?,64?/m0/s1.

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

1-ethyl-3-[5-[2-[4-[[5-[2-[4-[[7-[4-[[(3S)-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]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 1542.82 g/mol, XLogP of 10.82, 27 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[5-[2-[4-[[5-[2-[4-[[7-[4-[[(3S)-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]carbamoylamino]-1-hydroxybutyl]pyrimidin-5-yl]-7-[4-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-2-pyridinyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 130256305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).