2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine

C29H35F3N8O2 — CID 71475679

IUPAC2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
SMILESC[C@@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCCCN)cc(OC(F)(F)F)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C29H35F3N8O2/c1-18(36-11-4-12-37-27(34)35)20-6-8-23(9-7-20)40-17-22-16-25(38-26(22)39-28(40)41)21-13-19(5-2-3-10-33)14-24(15-21)42-29(30,31)32/h6-9,13-18,36H,2-5,10-12,33H2,1H3,(H4,34,35,37)(H,38,39,41)/t18-/m1/s1
InChIKeyFLOPBHMOEKNNLS-GOSISDBHSA-N
MW584.65 g/mol
LogP3.87
Rot. Bonds13

About 2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine

2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (PubChem CID 71475679) has the molecular formula C29H35F3N8O2 and a molecular weight of 584.65 g/mol. Its IUPAC name is 2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
PubChem CID71475679
Molecular FormulaC29H35F3N8O2
Molecular Weight584.65 g/mol
Exact Mass584.28
IUPAC Name2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine
SMILESC[C@@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCCCN)cc(OC(F)(F)F)c4)[nH]c3nc2=O)cc1
InChIInChI=1S/C29H35F3N8O2/c1-18(36-11-4-12-37-27(34)35)20-6-8-23(9-7-20)40-17-22-16-25(38-26(22)39-28(40)41)21-13-19(5-2-3-10-33)14-24(15-21)42-29(30,31)32/h6-9,13-18,36H,2-5,10-12,33H2,1H3,(H4,34,35,37)(H,38,39,41)/t18-/m1/s1
InChIKeyFLOPBHMOEKNNLS-GOSISDBHSA-N
XLogP3.87
TPSA162.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?
The IUPAC name of 2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine (CID 71475679) is 2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?
The canonical SMILES for 2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is C[C@@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(-c4cc(CCCCN)cc(OC(F)(F)F)c4)[nH]c3nc2=O)cc1.
What is the InChIKey of 2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?
The InChIKey is FLOPBHMOEKNNLS-GOSISDBHSA-N. The full InChI is InChI=1S/C29H35F3N8O2/c1-18(36-11-4-12-37-27(34)35)20-6-8-23(9-7-20)40-17-22-16-25(38-26(22)39-28(40)41)21-13-19(5-2-3-10-33)14-24(15-21)42-29(30,31)32/h6-9,13-18,36H,2-5,10-12,33H2,1H3,(H4,34,35,37)(H,38,39,41)/t18-/m1/s1.
What are the key properties of 2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine?
2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine has a molecular weight of 584.65 g/mol, XLogP of 3.87, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1R)-1-[4-[6-[3-(4-aminobutyl)-5-(trifluoromethoxy)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]ethyl]amino]propyl]guanidine is sourced from PubChem (CID 71475679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).