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

C36H50F3N9O — CID 159754337

IUPAC2-[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
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(C(NC2CNC2)C(F)(F)F)cc1
InChIInChI=1S/C21H29N7O.C15H21F3N2/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)11-6-4-10(5-7-11)13(15(16,17)18)20-12-8-19-9-12/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);4-7,12-13,19-20H,8-9H2,1-3H3
InChIKeyNEBDLGPRHZOITL-UHFFFAOYSA-N
MW681.85 g/mol
LogP4.91
Rot. Bonds10

About 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

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 (PubChem CID 159754337) has the molecular formula C36H50F3N9O and a molecular weight of 681.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159754337
Molecular FormulaC36H50F3N9O
Molecular Weight681.85 g/mol
Exact Mass681.41
IUPAC Name2-[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
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(C(NC2CNC2)C(F)(F)F)cc1
InChIInChI=1S/C21H29N7O.C15H21F3N2/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)11-6-4-10(5-7-11)13(15(16,17)18)20-12-8-19-9-12/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);4-7,12-13,19-20H,8-9H2,1-3H3
InChIKeyNEBDLGPRHZOITL-UHFFFAOYSA-N
XLogP4.91
TPSA151.17 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.85
LogP ≤ 54.91
H-Bond Donors ≤ 56
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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1ccc(C(NC2CNC2)C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is NEBDLGPRHZOITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O.C15H21F3N2/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)11-6-4-10(5-7-11)13(15(16,17)18)20-12-8-19-9-12/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);4-7,12-13,19-20H,8-9H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 681.85 g/mol, XLogP of 4.91, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159754337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).