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

C29H35F3N8O — CID 71475559

IUPAC2-[3-[[4-[6-[3-(3-amino-3-methylbutyl)-5-(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)cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F3N8O/c1-28(2,35)9-8-19-12-20(14-22(13-19)29(30,31)32)24-15-21-17-40(27(41)39-25(21)38-24)23-6-4-18(5-7-23)16-36-10-3-11-37-26(33)34/h4-7,12-15,17,36H,3,8-11,16,35H2,1-2H3,(H4,33,34,37)(H,38,39,41)
InChIKeyFCNOXMVOAXFHEB-UHFFFAOYSA-N
MW568.65 g/mol
LogP3.82
Rot. Bonds11

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

2-[3-[[4-[6-[3-(3-amino-3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (PubChem CID 71475559) has the molecular formula C29H35F3N8O and a molecular weight of 568.65 g/mol. Its IUPAC name is 2-[3-[[4-[6-[3-(3-amino-3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-[6-[3-(3-amino-3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine
PubChem CID71475559
Molecular FormulaC29H35F3N8O
Molecular Weight568.65 g/mol
Exact Mass568.29
IUPAC Name2-[3-[[4-[6-[3-(3-amino-3-methylbutyl)-5-(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)cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F3N8O/c1-28(2,35)9-8-19-12-20(14-22(13-19)29(30,31)32)24-15-21-17-40(27(41)39-25(21)38-24)23-6-4-18(5-7-23)16-36-10-3-11-37-26(33)34/h4-7,12-15,17,36H,3,8-11,16,35H2,1-2H3,(H4,33,34,37)(H,38,39,41)
InChIKeyFCNOXMVOAXFHEB-UHFFFAOYSA-N
XLogP3.82
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 53.82
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-[3-(3-amino-3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-[6-[3-(3-amino-3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine (CID 71475559) is 2-[3-[[4-[6-[3-(3-amino-3-methylbutyl)-5-(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-[3-(3-amino-3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-[6-[3-(3-amino-3-methylbutyl)-5-(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)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[[4-[6-[3-(3-amino-3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
The InChIKey is FCNOXMVOAXFHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N8O/c1-28(2,35)9-8-19-12-20(14-22(13-19)29(30,31)32)24-15-21-17-40(27(41)39-25(21)38-24)23-6-4-18(5-7-23)16-36-10-3-11-37-26(33)34/h4-7,12-15,17,36H,3,8-11,16,35H2,1-2H3,(H4,33,34,37)(H,38,39,41).
What are the key properties of 2-[3-[[4-[6-[3-(3-amino-3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine?
2-[3-[[4-[6-[3-(3-amino-3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine has a molecular weight of 568.65 g/mol, XLogP of 3.82, 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-[3-(3-amino-3-methylbutyl)-5-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 71475559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).