2-[3-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine

C32H39ClFN7O — CID 122450443

About 2-[3-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine

2-[3-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 122450443) has the molecular formula C32H39ClFN7O and a molecular weight of 592.16 g/mol. Its IUPAC name is 2-[3-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
• PubChem CID: 122450443
• Molecular Formula: C32H39ClFN7O
• Molecular Weight: 592.16 g/mol
• Exact Mass: 591.29
• IUPAC Name: 2-[3-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
• SMILES: CCC1CCC(c2cc(Cl)c(F)c(-c3cc4cn(-c5ccc([C@H](C)NCCCN=C(N)N)cc5)c(=O)nc4[nH]3)c2)CC1
• InChI: InChI=1S/C32H39ClFN7O/c1-3-20-5-7-22(8-6-20)23-15-26(29(34)27(33)16-23)28-17-24-18-41(32(42)40-30(24)39-28)25-11-9-21(10-12-25)19(2)37-13-4-14-38-31(35)36/h9-12,15-20,22,37H,3-8,13-14H2,1-2H3,(H4,35,36,38)(H,39,40,42)/t19-,20?,22?/m0/s1
• InChIKey: AERJYUNZIWGFHC-YMISUZCDSA-N
• XLogP: 6.17
• TPSA: 127.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.16
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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 2-[3-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

The IUPAC name of 2-[3-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (CID 122450443) is 2-[3-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine.

What is the SMILES notation for 2-[3-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

The canonical SMILES for 2-[3-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is CCC1CCC(c2cc(Cl)c(F)c(-c3cc4cn(-c5ccc([C@H](C)NCCCN=C(N)N)cc5)c(=O)nc4[nH]3)c2)CC1.

What is the InChIKey of 2-[3-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

The InChIKey is AERJYUNZIWGFHC-YMISUZCDSA-N. The full InChI is InChI=1S/C32H39ClFN7O/c1-3-20-5-7-22(8-6-20)23-15-26(29(34)27(33)16-23)28-17-24-18-41(32(42)40-30(24)39-28)25-11-9-21(10-12-25)19(2)37-13-4-14-38-31(35)36/h9-12,15-20,22,37H,3-8,13-14H2,1-2H3,(H4,35,36,38)(H,39,40,42)/t19-,20?,22?/m0/s1.

What are the key properties of 2-[3-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?

2-[3-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 592.16 g/mol, XLogP of 6.17, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1S)-1-[4-[6-[3-chloro-5-(4-ethylcyclohexyl)-2-fluorophenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 122450443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).