N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-thiomorpholin-4-ylethanimidamide

C33H42ClFN8OS — CID 145398320

About N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-thiomorpholin-4-ylethanimidamide

N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-thiomorpholin-4-ylethanimidamide (PubChem CID 145398320) has the molecular formula C33H42ClFN8OS and a molecular weight of 653.27 g/mol. Its IUPAC name is N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-thiomorpholin-4-ylethanimidamide.

Molecular Properties

• Compound Name: N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-thiomorpholin-4-ylethanimidamide
• PubChem CID: 145398320
• Molecular Formula: C33H42ClFN8OS
• Molecular Weight: 653.27 g/mol
• Exact Mass: 652.29
• IUPAC Name: N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-thiomorpholin-4-ylethanimidamide
• SMILES: CC(N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCC/N=C(\N)CN5CCSCC5)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C33H42ClFN8OS/c1-22(36)4-2-5-24-16-27(31(35)28(34)17-24)29-18-25-20-43(33(44)41-32(25)40-29)26-8-6-23(7-9-26)19-38-10-3-11-39-30(37)21-42-12-14-45-15-13-42/h6-9,16-18,20,22,38H,2-5,10-15,19,21,36H2,1H3,(H2,37,39)(H,40,41,44)
• InChIKey: ITFURRGXQMXJJM-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 130.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.27
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-thiomorpholin-4-ylethanimidamide?

The IUPAC name of N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-thiomorpholin-4-ylethanimidamide (CID 145398320) is N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-thiomorpholin-4-ylethanimidamide.

What is the SMILES notation for N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-thiomorpholin-4-ylethanimidamide?

The canonical SMILES for N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-thiomorpholin-4-ylethanimidamide is CC(N)CCCc1cc(Cl)c(F)c(-c2cc3cn(-c4ccc(CNCCC/N=C(\N)CN5CCSCC5)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-thiomorpholin-4-ylethanimidamide?

The InChIKey is ITFURRGXQMXJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42ClFN8OS/c1-22(36)4-2-5-24-16-27(31(35)28(34)17-24)29-18-25-20-43(33(44)41-32(25)40-29)26-8-6-23(7-9-26)19-38-10-3-11-39-30(37)21-42-12-14-45-15-13-42/h6-9,16-18,20,22,38H,2-5,10-15,19,21,36H2,1H3,(H2,37,39)(H,40,41,44).

What are the key properties of N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-thiomorpholin-4-ylethanimidamide?

N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-thiomorpholin-4-ylethanimidamide has a molecular weight of 653.27 g/mol, XLogP of 4.73, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[4-[6-[5-(4-aminopentyl)-3-chloro-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]-2-thiomorpholin-4-ylethanimidamide is sourced from PubChem (CID 145398320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).