(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

C36H53FN8O — CID 160930035

IUPAC(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
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.C[C@H](N)CCCc1ccc(F)c(C(C)(C)C)c1
InChIInChI=1S/C21H29N7O.C15H24FN/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;1-11(17)6-5-7-12-8-9-14(16)13(10-12)15(2,3)4/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);8-11H,5-7,17H2,1-4H3/t;11-/m.0/s1
InChIKeySTDJLZYSIYHENK-WUSPCOQVSA-N
MW632.87 g/mol
LogP5.56
Rot. Bonds11

About (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

(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 (PubChem CID 160930035) has the molecular formula C36H53FN8O and a molecular weight of 632.87 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160930035
Molecular FormulaC36H53FN8O
Molecular Weight632.87 g/mol
Exact Mass632.43
IUPAC Name(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
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.C[C@H](N)CCCc1ccc(F)c(C(C)(C)C)c1
InChIInChI=1S/C21H29N7O.C15H24FN/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;1-11(17)6-5-7-12-8-9-14(16)13(10-12)15(2,3)4/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);8-11H,5-7,17H2,1-4H3/t;11-/m.0/s1
InChIKeySTDJLZYSIYHENK-WUSPCOQVSA-N
XLogP5.56
TPSA153.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.87
LogP ≤ 55.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.C[C@H](N)CCCc1ccc(F)c(C(C)(C)C)c1.
What is the InChIKey of (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?
The InChIKey is STDJLZYSIYHENK-WUSPCOQVSA-N. The full InChI is InChI=1S/C21H29N7O.C15H24FN/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;1-11(17)6-5-7-12-8-9-14(16)13(10-12)15(2,3)4/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);8-11H,5-7,17H2,1-4H3/t;11-/m.0/s1.
What are the key properties of (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?
(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 has a molecular weight of 632.87 g/mol, XLogP of 5.56, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160930035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).