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

C28H32F4N8O — CID 89304740

IUPAC2-[3-[[4-[6-[5-(3-amino-2-methylpropyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESCC(CN)Cc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H32F4N8O/c1-16(13-33)9-18-10-21(24(29)22(11-18)28(30,31)32)23-12-19-15-40(27(41)39-25(19)38-23)20-5-3-17(4-6-20)14-36-7-2-8-37-26(34)35/h3-6,10-12,15-16,36H,2,7-9,13-14,33H2,1H3,(H4,34,35,37)(H,38,39,41)
InChIKeySKBLYHIGKKNBEA-UHFFFAOYSA-N
MW572.61 g/mol
LogP3.43
Rot. Bonds11

About 2-[3-[[4-[6-[5-(3-amino-2-methylpropyl)-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-2-methylpropyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 89304740) has the molecular formula C28H32F4N8O and a molecular weight of 572.61 g/mol. Its IUPAC name is 2-[3-[[4-[6-[5-(3-amino-2-methylpropyl)-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-2-methylpropyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID89304740
Molecular FormulaC28H32F4N8O
Molecular Weight572.61 g/mol
Exact Mass572.26
IUPAC Name2-[3-[[4-[6-[5-(3-amino-2-methylpropyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
SMILESCC(CN)Cc1cc(-c2cc3cn(-c4ccc(CNCCCN=C(N)N)cc4)c(=O)nc3[nH]2)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C28H32F4N8O/c1-16(13-33)9-18-10-21(24(29)22(11-18)28(30,31)32)23-12-19-15-40(27(41)39-25(19)38-23)20-5-3-17(4-6-20)14-36-7-2-8-37-26(34)35/h3-6,10-12,15-16,36H,2,7-9,13-14,33H2,1H3,(H4,34,35,37)(H,38,39,41)
InChIKeySKBLYHIGKKNBEA-UHFFFAOYSA-N
XLogP3.43
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 53.43
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-2-methylpropyl)-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-2-methylpropyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 89304740) is 2-[3-[[4-[6-[5-(3-amino-2-methylpropyl)-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-2-methylpropyl)-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-2-methylpropyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is CC(CN)Cc1cc(-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-2-methylpropyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is SKBLYHIGKKNBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N8O/c1-16(13-33)9-18-10-21(24(29)22(11-18)28(30,31)32)23-12-19-15-40(27(41)39-25(19)38-23)20-5-3-17(4-6-20)14-36-7-2-8-37-26(34)35/h3-6,10-12,15-16,36H,2,7-9,13-14,33H2,1H3,(H4,34,35,37)(H,38,39,41).
What are the key properties of 2-[3-[[4-[6-[5-(3-amino-2-methylpropyl)-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-2-methylpropyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 572.61 g/mol, XLogP of 3.43, 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-2-methylpropyl)-2-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 89304740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).