2-[(3R)-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-phenylpentan-3-yl]guanidine

C38H44F4N8O2 — CID 122428369

IUPAC2-[(3R)-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-phenylpentan-3-yl]guanidine
SMILESC[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc([C@H](C)NCC[C@@H](CCc5ccccc5)N=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C38H44F4N8O2/c1-23(43)7-6-10-26-19-31(34(39)33(20-26)52-38(40,41)42)32-21-28-22-50(37(51)49-35(28)48-32)30-15-12-27(13-16-30)24(2)46-18-17-29(47-36(44)45)14-11-25-8-4-3-5-9-25/h3-5,8-9,12-13,15-16,19-24,29,46H,6-7,10-11,14,17-18,43H2,1-2H3,(H4,44,45,47)(H,48,49,51)/t23-,24-,29+/m0/s1
InChIKeyREIIFMFQWACHPV-NDIVSWGXSA-N
MW720.82 g/mol
LogP6.40
Rot. Bonds16

About 2-[(3R)-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-phenylpentan-3-yl]guanidine

2-[(3R)-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-phenylpentan-3-yl]guanidine (PubChem CID 122428369) has the molecular formula C38H44F4N8O2 and a molecular weight of 720.82 g/mol. Its IUPAC name is 2-[(3R)-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-phenylpentan-3-yl]guanidine.

Molecular Properties

Compound Name2-[(3R)-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-phenylpentan-3-yl]guanidine
PubChem CID122428369
Molecular FormulaC38H44F4N8O2
Molecular Weight720.82 g/mol
Exact Mass720.35
IUPAC Name2-[(3R)-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-phenylpentan-3-yl]guanidine
SMILESC[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc([C@H](C)NCC[C@@H](CCc5ccccc5)N=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C38H44F4N8O2/c1-23(43)7-6-10-26-19-31(34(39)33(20-26)52-38(40,41)42)32-21-28-22-50(37(51)49-35(28)48-32)30-15-12-27(13-16-30)24(2)46-18-17-29(47-36(44)45)14-11-25-8-4-3-5-9-25/h3-5,8-9,12-13,15-16,19-24,29,46H,6-7,10-11,14,17-18,43H2,1-2H3,(H4,44,45,47)(H,48,49,51)/t23-,24-,29+/m0/s1
InChIKeyREIIFMFQWACHPV-NDIVSWGXSA-N
XLogP6.40
TPSA162.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.82
LogP ≤ 56.40
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-[(3R)-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-phenylpentan-3-yl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-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-phenylpentan-3-yl]guanidine?
The IUPAC name of 2-[(3R)-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-phenylpentan-3-yl]guanidine (CID 122428369) is 2-[(3R)-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-phenylpentan-3-yl]guanidine.
What is the SMILES notation for 2-[(3R)-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-phenylpentan-3-yl]guanidine?
The canonical SMILES for 2-[(3R)-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-phenylpentan-3-yl]guanidine is C[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc([C@H](C)NCC[C@@H](CCc5ccccc5)N=C(N)N)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[(3R)-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-phenylpentan-3-yl]guanidine?
The InChIKey is REIIFMFQWACHPV-NDIVSWGXSA-N. The full InChI is InChI=1S/C38H44F4N8O2/c1-23(43)7-6-10-26-19-31(34(39)33(20-26)52-38(40,41)42)32-21-28-22-50(37(51)49-35(28)48-32)30-15-12-27(13-16-30)24(2)46-18-17-29(47-36(44)45)14-11-25-8-4-3-5-9-25/h3-5,8-9,12-13,15-16,19-24,29,46H,6-7,10-11,14,17-18,43H2,1-2H3,(H4,44,45,47)(H,48,49,51)/t23-,24-,29+/m0/s1.
What are the key properties of 2-[(3R)-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-phenylpentan-3-yl]guanidine?
2-[(3R)-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-phenylpentan-3-yl]guanidine has a molecular weight of 720.82 g/mol, XLogP of 6.40, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-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-phenylpentan-3-yl]guanidine is sourced from PubChem (CID 122428369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).