(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

C36H53FN8O2S — CID 159487076

IUPAC(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
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CSCc1cc(OC[C@H](F)CN)cc(C(C)(C)C)c1
InChIInChI=1S/C21H29N7O.C15H24FNOS/c1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;1-15(2,3)12-5-11(10-19-4)6-14(7-12)18-9-13(16)8-17/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);5-7,13H,8-10,17H2,1-4H3/t;13-/m.1/s1
InChIKeyLXSGDDQJBBIHKS-UICPXCLUSA-N
MW680.94 g/mol
LogP5.29
Rot. Bonds13

About (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

(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 (PubChem CID 159487076) has the molecular formula C36H53FN8O2S and a molecular weight of 680.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159487076
Molecular FormulaC36H53FN8O2S
Molecular Weight680.94 g/mol
Exact Mass680.40
IUPAC Name(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
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CSCc1cc(OC[C@H](F)CN)cc(C(C)(C)C)c1
InChIInChI=1S/C21H29N7O.C15H24FNOS/c1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;1-15(2,3)12-5-11(10-19-4)6-14(7-12)18-9-13(16)8-17/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);5-7,13H,8-10,17H2,1-4H3/t;13-/m.1/s1
InChIKeyLXSGDDQJBBIHKS-UICPXCLUSA-N
XLogP5.29
TPSA162.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.94
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CSCc1cc(OC[C@H](F)CN)cc(C(C)(C)C)c1.
What is the InChIKey of (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?
The InChIKey is LXSGDDQJBBIHKS-UICPXCLUSA-N. The full InChI is InChI=1S/C21H29N7O.C15H24FNOS/c1-21(2,3)17-11-15-13-28(20(29)27-18(15)26-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23;1-15(2,3)12-5-11(10-19-4)6-14(7-12)18-9-13(16)8-17/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);5-7,13H,8-10,17H2,1-4H3/t;13-/m.1/s1.
What are the key properties of (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?
(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 has a molecular weight of 680.94 g/mol, XLogP of 5.29, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159487076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).