4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine

C27H35N7O — CID 68988561

IUPAC4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine
SMILESCCOCCCNc1ccc(-c2ccnc(Nc3ccc(N4CC5CC4CN5C)c(C)c3)n2)cn1
InChIInChI=1S/C27H35N7O/c1-4-35-13-5-11-28-26-9-6-20(16-30-26)24-10-12-29-27(32-24)31-21-7-8-25(19(2)14-21)34-18-22-15-23(34)17-33(22)3/h6-10,12,14,16,22-23H,4-5,11,13,15,17-18H2,1-3H3,(H,28,30)(H,29,31,32)
InChIKeyIDDOWDDVHZEETI-UHFFFAOYSA-N
MW473.63 g/mol
LogP4.32
Rot. Bonds10

About 4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine

4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine (PubChem CID 68988561) has the molecular formula C27H35N7O and a molecular weight of 473.63 g/mol. Its IUPAC name is 4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine
PubChem CID68988561
Molecular FormulaC27H35N7O
Molecular Weight473.63 g/mol
Exact Mass473.29
IUPAC Name4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine
SMILESCCOCCCNc1ccc(-c2ccnc(Nc3ccc(N4CC5CC4CN5C)c(C)c3)n2)cn1
InChIInChI=1S/C27H35N7O/c1-4-35-13-5-11-28-26-9-6-20(16-30-26)24-10-12-29-27(32-24)31-21-7-8-25(19(2)14-21)34-18-22-15-23(34)17-33(22)3/h6-10,12,14,16,22-23H,4-5,11,13,15,17-18H2,1-3H3,(H,28,30)(H,29,31,32)
InChIKeyIDDOWDDVHZEETI-UHFFFAOYSA-N
XLogP4.32
TPSA78.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine (CID 68988561) is 4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine is CCOCCCNc1ccc(-c2ccnc(Nc3ccc(N4CC5CC4CN5C)c(C)c3)n2)cn1.
What is the InChIKey of 4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine?
The InChIKey is IDDOWDDVHZEETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O/c1-4-35-13-5-11-28-26-9-6-20(16-30-26)24-10-12-29-27(32-24)31-21-7-8-25(19(2)14-21)34-18-22-15-23(34)17-33(22)3/h6-10,12,14,16,22-23H,4-5,11,13,15,17-18H2,1-3H3,(H,28,30)(H,29,31,32).
What are the key properties of 4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine?
4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine has a molecular weight of 473.63 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-ethoxypropylamino)-3-pyridinyl]-N-[3-methyl-4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 68988561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).