2-[(3S)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-cyanopentan-3-yl]guanidine

C33H39F4N9O2 — CID 122428591

About 2-[(3S)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-cyanopentan-3-yl]guanidine

2-[(3S)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-cyanopentan-3-yl]guanidine (PubChem CID 122428591) has the molecular formula C33H39F4N9O2 and a molecular weight of 669.73 g/mol. Its IUPAC name is 2-[(3S)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-cyanopentan-3-yl]guanidine.

Molecular Properties

• Compound Name: 2-[(3S)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-cyanopentan-3-yl]guanidine
• PubChem CID: 122428591
• Molecular Formula: C33H39F4N9O2
• Molecular Weight: 669.73 g/mol
• Exact Mass: 669.32
• IUPAC Name: 2-[(3S)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-cyanopentan-3-yl]guanidine
• SMILES: C[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc([C@H](C)NCC[C@H](CCC#N)N=C(N)N)cc4)c(=O)nc3[nH]2)c1
• InChI: InChI=1S/C33H39F4N9O2/c1-19(39)5-3-6-21-15-26(29(34)28(16-21)48-33(35,36)37)27-17-23-18-46(32(47)45-30(23)44-27)25-10-8-22(9-11-25)20(2)42-14-12-24(7-4-13-38)43-31(40)41/h8-11,15-20,24,42H,3-7,12,14,39H2,1-2H3,(H4,40,41,43)(H,44,45,47)/t19-,20-,24-/m0/s1
• InChIKey: OAWAURWICZEZJK-SKPFHBQLSA-N
• XLogP: 5.07
• TPSA: 186.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.73
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-cyanopentan-3-yl]guanidine?

The IUPAC name of 2-[(3S)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-cyanopentan-3-yl]guanidine (CID 122428591) is 2-[(3S)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-cyanopentan-3-yl]guanidine.

What is the SMILES notation for 2-[(3S)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-cyanopentan-3-yl]guanidine?

The canonical SMILES for 2-[(3S)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-cyanopentan-3-yl]guanidine is C[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc([C@H](C)NCC[C@H](CCC#N)N=C(N)N)cc4)c(=O)nc3[nH]2)c1.

What is the InChIKey of 2-[(3S)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-cyanopentan-3-yl]guanidine?

The InChIKey is OAWAURWICZEZJK-SKPFHBQLSA-N. The full InChI is InChI=1S/C33H39F4N9O2/c1-19(39)5-3-6-21-15-26(29(34)28(16-21)48-33(35,36)37)27-17-23-18-46(32(47)45-30(23)44-27)25-10-8-22(9-11-25)20(2)42-14-12-24(7-4-13-38)43-31(40)41/h8-11,15-20,24,42H,3-7,12,14,39H2,1-2H3,(H4,40,41,43)(H,44,45,47)/t19-,20-,24-/m0/s1.

What are the key properties of 2-[(3S)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-cyanopentan-3-yl]guanidine?

2-[(3S)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-cyanopentan-3-yl]guanidine has a molecular weight of 669.73 g/mol, XLogP of 5.07, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[[(1S)-1-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]-5-cyanopentan-3-yl]guanidine is sourced from PubChem (CID 122428591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).