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

C32H40F4N8O3 — CID 122428154

IUPAC2-[(3R,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-1-hydroxyhexan-3-yl]guanidine
SMILESC[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](C)C[C@H](CCO)N=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C32H40F4N8O3/c1-18(37)4-3-5-21-13-25(28(33)27(14-21)47-32(34,35)36)26-15-22-17-44(31(46)43-29(22)42-26)24-8-6-20(7-9-24)16-40-19(2)12-23(10-11-45)41-30(38)39/h6-9,13-15,17-19,23,40,45H,3-5,10-12,16,37H2,1-2H3,(H4,38,39,41)(H,42,43,46)/t18-,19+,23-/m0/s1
InChIKeyUKKWGPVCQOGPJH-YYDVJCTNSA-N
MW660.72 g/mol
LogP3.98
Rot. Bonds15

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

2-[(3R,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-1-hydroxyhexan-3-yl]guanidine (PubChem CID 122428154) has the molecular formula C32H40F4N8O3 and a molecular weight of 660.72 g/mol. Its IUPAC name is 2-[(3R,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-1-hydroxyhexan-3-yl]guanidine.

Molecular Properties

Compound Name2-[(3R,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-1-hydroxyhexan-3-yl]guanidine
PubChem CID122428154
Molecular FormulaC32H40F4N8O3
Molecular Weight660.72 g/mol
Exact Mass660.32
IUPAC Name2-[(3R,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-1-hydroxyhexan-3-yl]guanidine
SMILESC[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](C)C[C@H](CCO)N=C(N)N)cc4)c(=O)nc3[nH]2)c1
InChIInChI=1S/C32H40F4N8O3/c1-18(37)4-3-5-21-13-25(28(33)27(14-21)47-32(34,35)36)26-15-22-17-44(31(46)43-29(22)42-26)24-8-6-20(7-9-24)16-40-19(2)12-23(10-11-45)41-30(38)39/h6-9,13-15,17-19,23,40,45H,3-5,10-12,16,37H2,1-2H3,(H4,38,39,41)(H,42,43,46)/t18-,19+,23-/m0/s1
InChIKeyUKKWGPVCQOGPJH-YYDVJCTNSA-N
XLogP3.98
TPSA182.59 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.72
LogP ≤ 53.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-1-hydroxyhexan-3-yl]guanidine?
The IUPAC name of 2-[(3R,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-1-hydroxyhexan-3-yl]guanidine (CID 122428154) is 2-[(3R,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-1-hydroxyhexan-3-yl]guanidine.
What is the SMILES notation for 2-[(3R,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-1-hydroxyhexan-3-yl]guanidine?
The canonical SMILES for 2-[(3R,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-1-hydroxyhexan-3-yl]guanidine is C[C@H](N)CCCc1cc(OC(F)(F)F)c(F)c(-c2cc3cn(-c4ccc(CN[C@H](C)C[C@H](CCO)N=C(N)N)cc4)c(=O)nc3[nH]2)c1.
What is the InChIKey of 2-[(3R,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-1-hydroxyhexan-3-yl]guanidine?
The InChIKey is UKKWGPVCQOGPJH-YYDVJCTNSA-N. The full InChI is InChI=1S/C32H40F4N8O3/c1-18(37)4-3-5-21-13-25(28(33)27(14-21)47-32(34,35)36)26-15-22-17-44(31(46)43-29(22)42-26)24-8-6-20(7-9-24)16-40-19(2)12-23(10-11-45)41-30(38)39/h6-9,13-15,17-19,23,40,45H,3-5,10-12,16,37H2,1-2H3,(H4,38,39,41)(H,42,43,46)/t18-,19+,23-/m0/s1.
What are the key properties of 2-[(3R,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-1-hydroxyhexan-3-yl]guanidine?
2-[(3R,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-1-hydroxyhexan-3-yl]guanidine has a molecular weight of 660.72 g/mol, XLogP of 3.98, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-5-[[4-[6-[5-[(4S)-4-aminopentyl]-2-fluoro-3-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]-1-hydroxyhexan-3-yl]guanidine is sourced from PubChem (CID 122428154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).