2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;2-[(3-tert-butylphenoxy)methyl]morpholine

C36H52N8O3 — CID 158347472

IUPAC2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;2-[(3-tert-butylphenoxy)methyl]morpholine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1cccc(OCC2CNCCO2)c1
InChIInChI=1S/C21H29N7O.C15H23NO2/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)12-5-4-6-13(9-12)18-11-14-10-16-7-8-17-14/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);4-6,9,14,16H,7-8,10-11H2,1-3H3
InChIKeyGRXGTPTUVAXPFN-UHFFFAOYSA-N
MW644.87 g/mol
LogP4.12
Rot. Bonds10

About 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;2-[(3-tert-butylphenoxy)methyl]morpholine

2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;2-[(3-tert-butylphenoxy)methyl]morpholine (PubChem CID 158347472) has the molecular formula C36H52N8O3 and a molecular weight of 644.87 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;2-[(3-tert-butylphenoxy)methyl]morpholine.

Molecular Properties

Compound Name2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;2-[(3-tert-butylphenoxy)methyl]morpholine
PubChem CID158347472
Molecular FormulaC36H52N8O3
Molecular Weight644.87 g/mol
Exact Mass644.42
IUPAC Name2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;2-[(3-tert-butylphenoxy)methyl]morpholine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1cccc(OCC2CNCCO2)c1
InChIInChI=1S/C21H29N7O.C15H23NO2/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)12-5-4-6-13(9-12)18-11-14-10-16-7-8-17-14/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);4-6,9,14,16H,7-8,10-11H2,1-3H3
InChIKeyGRXGTPTUVAXPFN-UHFFFAOYSA-N
XLogP4.12
TPSA157.60 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.87
LogP ≤ 54.12
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 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;2-[(3-tert-butylphenoxy)methyl]morpholine?
The IUPAC name of 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;2-[(3-tert-butylphenoxy)methyl]morpholine (CID 158347472) is 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;2-[(3-tert-butylphenoxy)methyl]morpholine.
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;2-[(3-tert-butylphenoxy)methyl]morpholine?
The canonical SMILES for 2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;2-[(3-tert-butylphenoxy)methyl]morpholine is CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2[nH]1.CC(C)(C)c1cccc(OCC2CNCCO2)c1.
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;2-[(3-tert-butylphenoxy)methyl]morpholine?
The InChIKey is GRXGTPTUVAXPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O.C15H23NO2/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)12-5-4-6-13(9-12)18-11-14-10-16-7-8-17-14/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)(H,26,27,29);4-6,9,14,16H,7-8,10-11H2,1-3H3.
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;2-[(3-tert-butylphenoxy)methyl]morpholine?
2-[3-[[4-(6-tert-butyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine;2-[(3-tert-butylphenoxy)methyl]morpholine has a molecular weight of 644.87 g/mol, XLogP of 4.12, 10 rotatable bonds, 5 hydrogen bond donors, and 8 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;2-[(3-tert-butylphenoxy)methyl]morpholine is sourced from PubChem (CID 158347472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).