2-[3-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

C29H34F4N8O — CID 89304138

IUPAC2-[3-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESCC(C)(N)CCc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C29H34F4N8O/c1-28(2,36)9-8-18-12-21(24(30)22(13-18)29(31,32)33)23-14-19-16-41(27(42)40-25(19)39-23)20-6-4-17(5-7-20)15-37-10-3-11-38-26(34)35/h4-7,12-14,16,37H,3,8-11,15,36H2,1-2H3,(H4,34,35,38)(H,39,40,42)
InChIKeyXJMJCXNGIAILCB-UHFFFAOYSA-N
MW586.64 g/mol
LogP3.96
Rot. Bonds11

About 2-[3-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine

2-[3-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 89304138) has the molecular formula C29H34F4N8O and a molecular weight of 586.64 g/mol. Its IUPAC name is 2-[3-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID89304138
Molecular FormulaC29H34F4N8O
Molecular Weight586.64 g/mol
Exact Mass586.28
IUPAC Name2-[3-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESCC(C)(N)CCc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C29H34F4N8O/c1-28(2,36)9-8-18-12-21(24(30)22(13-18)29(31,32)33)23-14-19-16-41(27(42)40-25(19)39-23)20-6-4-17(5-7-20)15-37-10-3-11-38-26(34)35/h4-7,12-14,16,37H,3,8-11,15,36H2,1-2H3,(H4,34,35,38)(H,39,40,42)
InChIKeyXJMJCXNGIAILCB-UHFFFAOYSA-N
XLogP3.96
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 89304138) is 2-[3-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is CC(C)(N)CCc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is XJMJCXNGIAILCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4N8O/c1-28(2,36)9-8-18-12-21(24(30)22(13-18)29(31,32)33)23-14-19-16-41(27(42)40-25(19)39-23)20-6-4-17(5-7-20)15-37-10-3-11-38-26(34)35/h4-7,12-14,16,37H,3,8-11,15,36H2,1-2H3,(H4,34,35,38)(H,39,40,42).
What are the key properties of 2-[3-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 586.64 g/mol, XLogP of 3.96, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[6-[5-(3-amino-3-methylbutyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 89304138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).