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

C32H38F4N8O2 — CID 122428420

IUPAC2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]guanidine
SMILESC[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCN=C(N)N)N5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C32H38F4N8O2/c1-18(37)4-2-5-19-14-24(28(33)27(15-19)46-32(34,35)36)26-16-21-17-44(31(45)43-29(21)42-26)23-10-8-20(9-11-23)25-7-3-6-22(41-25)12-13-40-30(38)39/h8-11,14-18,22,25,41H,2-7,12-13,37H2,1H3,(H4,38,39,40)(H,42,43,45)/t18-,22-,25-/m0/s1
InChIKeyYRBAWBLJGSQCQB-PZGSVQSZSA-N
MW642.70 g/mol
LogP4.94
Rot. Bonds11

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

2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]guanidine (PubChem CID 122428420) has the molecular formula C32H38F4N8O2 and a molecular weight of 642.70 g/mol. Its IUPAC name is 2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]guanidine
PubChem CID122428420
Molecular FormulaC32H38F4N8O2
Molecular Weight642.70 g/mol
Exact Mass642.31
IUPAC Name2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]guanidine
SMILESC[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCN=C(N)N)N5)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C32H38F4N8O2/c1-18(37)4-2-5-19-14-24(28(33)27(15-19)46-32(34,35)36)26-16-21-17-44(31(45)43-29(21)42-26)23-10-8-20(9-11-23)25-7-3-6-22(41-25)12-13-40-30(38)39/h8-11,14-18,22,25,41H,2-7,12-13,37H2,1H3,(H4,38,39,40)(H,42,43,45)/t18-,22-,25-/m0/s1
InChIKeyYRBAWBLJGSQCQB-PZGSVQSZSA-N
XLogP4.94
TPSA162.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.70
LogP ≤ 54.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]guanidine?
The IUPAC name of 2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]guanidine (CID 122428420) is 2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]guanidine.
What is the SMILES notation for 2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]guanidine?
The canonical SMILES for 2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]guanidine is C[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc([C@@H]5CCC[C@@H](CCN=C(N)N)N5)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]guanidine?
The InChIKey is YRBAWBLJGSQCQB-PZGSVQSZSA-N. The full InChI is InChI=1S/C32H38F4N8O2/c1-18(37)4-2-5-19-14-24(28(33)27(15-19)46-32(34,35)36)26-16-21-17-44(31(45)43-29(21)42-26)23-10-8-20(9-11-23)25-7-3-6-22(41-25)12-13-40-30(38)39/h8-11,14-18,22,25,41H,2-7,12-13,37H2,1H3,(H4,38,39,40)(H,42,43,45)/t18-,22-,25-/m0/s1.
What are the key properties of 2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]guanidine?
2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]guanidine has a molecular weight of 642.70 g/mol, XLogP of 4.94, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,6S)-6-[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]guanidine is sourced from PubChem (CID 122428420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).