2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine

C36H50F4N8O2 — CID 158538762

IUPAC2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCC(C)(C)c1cc(CCCCN)cc(OC(F)(F)F)c1.CC(C)(C)c1cc2cn(-c3ccc(CNC[C@@H](F)CN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H28FN7O.C15H22F3NO/c1-21(2,3)17-8-14-12-29(20(30)28-18(14)27-17)16-6-4-13(5-7-16)9-25-10-15(22)11-26-19(23)24;1-14(2,3)12-8-11(6-4-5-7-19)9-13(10-12)20-15(16,17)18/h4-8,12,15,25H,9-11H2,1-3H3,(H4,23,24,26)(H,27,28,30);8-10H,4-7,19H2,1-3H3/t15-;/m1./s1
InChIKeyHOGMWDDTSNKLBW-XFULWGLBSA-N
MW702.84 g/mol
LogP5.88
Rot. Bonds12

About 2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine

2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine (PubChem CID 158538762) has the molecular formula C36H50F4N8O2 and a molecular weight of 702.84 g/mol. Its IUPAC name is 2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine.

Molecular Properties

Compound Name2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine
PubChem CID158538762
Molecular FormulaC36H50F4N8O2
Molecular Weight702.84 g/mol
Exact Mass702.40
IUPAC Name2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCC(C)(C)c1cc(CCCCN)cc(OC(F)(F)F)c1.CC(C)(C)c1cc2cn(-c3ccc(CNC[C@@H](F)CN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H28FN7O.C15H22F3NO/c1-21(2,3)17-8-14-12-29(20(30)28-18(14)27-17)16-6-4-13(5-7-16)9-25-10-15(22)11-26-19(23)24;1-14(2,3)12-8-11(6-4-5-7-19)9-13(10-12)20-15(16,17)18/h4-8,12,15,25H,9-11H2,1-3H3,(H4,23,24,26)(H,27,28,30);8-10H,4-7,19H2,1-3H3/t15-;/m1./s1
InChIKeyHOGMWDDTSNKLBW-XFULWGLBSA-N
XLogP5.88
TPSA162.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.84
LogP ≤ 55.88
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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Related Compounds

2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine;2-[4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butyl]guanidine
CID 158672820
(2R)-3-[3-tert-butyl-5-(methylsulfanylmethyl)phenoxy]-2-fluoropropan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 159487076
4-[3-tert-butyl-4-chloro-5-(trifluoromethylsulfinyl)phenyl]butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 161199806
4-(3-tert-butyl-5-ethoxy-4-methylphenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 161246378
4-(3-tert-butyl-2,4-dichlorophenyl)butan-1-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 158417814
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
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;3-(3-tert-butylphenyl)propan-1-ol
CID 161186633
(2S)-5-(3-tert-butyl-4-fluorophenyl)pentan-2-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 160930035
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;N-[1-(4-tert-butylphenyl)-2,2,2-trifluoroethyl]azetidin-3-amine
CID 159754337
2-[3-[[(1S)-1-[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]ethyl]amino]propyl]guanidine;(2S)-2-[[3-tert-butyl-5-(trifluoromethyl)phenyl]methoxy]propan-1-amine
CID 161033220
5-(3-tert-butyl-5-chloro-4-fluorophenyl)-2-methylpentan-2-amine;2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
CID 160590655
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)-3-fluorophenyl]methylamino]propyl]guanidine
CID 90210330

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine?
The IUPAC name of 2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine (CID 158538762) is 2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine.
What is the SMILES notation for 2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine?
The canonical SMILES for 2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine is CC(C)(C)c1cc(CCCCN)cc(OC(F)(F)F)c1.CC(C)(C)c1cc2cn(-c3ccc(CNC[C@@H](F)CN=C(N)N)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine?
The InChIKey is HOGMWDDTSNKLBW-XFULWGLBSA-N. The full InChI is InChI=1S/C21H28FN7O.C15H22F3NO/c1-21(2,3)17-8-14-12-29(20(30)28-18(14)27-17)16-6-4-13(5-7-16)9-25-10-15(22)11-26-19(23)24;1-14(2,3)12-8-11(6-4-5-7-19)9-13(10-12)20-15(16,17)18/h4-8,12,15,25H,9-11H2,1-3H3,(H4,23,24,26)(H,27,28,30);8-10H,4-7,19H2,1-3H3/t15-;/m1./s1.
What are the key properties of 2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine?
2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine has a molecular weight of 702.84 g/mol, XLogP of 5.88, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]-2-fluoropropyl]guanidine;4-[3-tert-butyl-5-(trifluoromethoxy)phenyl]butan-1-amine is sourced from PubChem (CID 158538762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).