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

C37H53F3N8O2 — CID 161033220

IUPAC2-[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
SMILESC[C@@H](CN)OCc1cc(C(C)(C)C)cc(C(F)(F)F)c1.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1
InChIInChI=1S/C22H31N7O.C15H22F3NO/c1-14(25-10-5-11-26-20(23)24)15-6-8-17(9-7-15)29-13-16-12-18(22(2,3)4)27-19(16)28-21(29)30;1-10(8-19)20-9-11-5-12(14(2,3)4)7-13(6-11)15(16,17)18/h6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30);5-7,10H,8-9,19H2,1-4H3/t14-;10-/m00/s1
InChIKeyTZXCEYVSEJUJMN-QPADVSNVSA-N
MW698.88 g/mol
LogP6.19
Rot. Bonds11

About 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

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 (PubChem CID 161033220) has the molecular formula C37H53F3N8O2 and a molecular weight of 698.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID161033220
Molecular FormulaC37H53F3N8O2
Molecular Weight698.88 g/mol
Exact Mass698.42
IUPAC Name2-[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
SMILESC[C@@H](CN)OCc1cc(C(C)(C)C)cc(C(F)(F)F)c1.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1
InChIInChI=1S/C22H31N7O.C15H22F3NO/c1-14(25-10-5-11-26-20(23)24)15-6-8-17(9-7-15)29-13-16-12-18(22(2,3)4)27-19(16)28-21(29)30;1-10(8-19)20-9-11-5-12(14(2,3)4)7-13(6-11)15(16,17)18/h6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30);5-7,10H,8-9,19H2,1-4H3/t14-;10-/m00/s1
InChIKeyTZXCEYVSEJUJMN-QPADVSNVSA-N
XLogP6.19
TPSA162.36 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.88
LogP ≤ 56.19
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-[[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](CN)OCc1cc(C(C)(C)C)cc(C(F)(F)F)c1.C[C@H](NCCCN=C(N)N)c1ccc(-n2cc3cc(C(C)(C)C)[nH]c3nc2=O)cc1.
What is the InChIKey of 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?
The InChIKey is TZXCEYVSEJUJMN-QPADVSNVSA-N. The full InChI is InChI=1S/C22H31N7O.C15H22F3NO/c1-14(25-10-5-11-26-20(23)24)15-6-8-17(9-7-15)29-13-16-12-18(22(2,3)4)27-19(16)28-21(29)30;1-10(8-19)20-9-11-5-12(14(2,3)4)7-13(6-11)15(16,17)18/h6-9,12-14,25H,5,10-11H2,1-4H3,(H4,23,24,26)(H,27,28,30);5-7,10H,8-9,19H2,1-4H3/t14-;10-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 698.88 g/mol, XLogP of 6.19, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161033220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).