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

C36H50ClF3N8O2S — CID 161199806

IUPAC4-[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
SMILESCC(C)(C)c1cc(CCCCN)cc(S(=O)C(F)(F)F)c1Cl.CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H29N7O.C15H21ClF3NOS/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;1-14(2,3)11-8-10(6-4-5-7-20)9-12(13(11)16)22(21)15(17,18)19/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);8-9H,4-7,20H2,1-3H3
InChIKeyUUVDHXXYZXLCBF-UHFFFAOYSA-N
MW751.36 g/mol
LogP6.31
Rot. Bonds12

About 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

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 (PubChem CID 161199806) has the molecular formula C36H50ClF3N8O2S and a molecular weight of 751.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID161199806
Molecular FormulaC36H50ClF3N8O2S
Molecular Weight751.36 g/mol
Exact Mass750.34
IUPAC Name4-[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
SMILESCC(C)(C)c1cc(CCCCN)cc(S(=O)C(F)(F)F)c1Cl.CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1
InChIInChI=1S/C21H29N7O.C15H21ClF3NOS/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;1-14(2,3)11-8-10(6-4-5-7-20)9-12(13(11)16)22(21)15(17,18)19/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);8-9H,4-7,20H2,1-3H3
InChIKeyUUVDHXXYZXLCBF-UHFFFAOYSA-N
XLogP6.31
TPSA170.20 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.36
LogP ≤ 56.31
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc(CCCCN)cc(S(=O)C(F)(F)F)c1Cl.CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.
What is the InChIKey of 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?
The InChIKey is UUVDHXXYZXLCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O.C15H21ClF3NOS/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;1-14(2,3)11-8-10(6-4-5-7-20)9-12(13(11)16)22(21)15(17,18)19/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);8-9H,4-7,20H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 751.36 g/mol, XLogP of 6.31, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161199806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).