4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine

C18H17BrN6 — CID 172903991

IUPAC4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine
SMILESBrc1ccc(CN2CC3CC2CN3c2ncnc3cnccc23)nc1
InChIInChI=1S/C18H17BrN6/c19-12-1-2-13(21-6-12)8-24-9-15-5-14(24)10-25(15)18-16-3-4-20-7-17(16)22-11-23-18/h1-4,6-7,11,14-15H,5,8-10H2
InChIKeyWQBPMYHHRLWHPP-UHFFFAOYSA-N
MW397.28 g/mol
LogP2.65
Rot. Bonds3

About 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine

4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine (PubChem CID 172903991) has the molecular formula C18H17BrN6 and a molecular weight of 397.28 g/mol. Its IUPAC name is 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine
PubChem CID172903991
Molecular FormulaC18H17BrN6
Molecular Weight397.28 g/mol
Exact Mass396.07
IUPAC Name4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine
SMILESBrc1ccc(CN2CC3CC2CN3c2ncnc3cnccc23)nc1
InChIInChI=1S/C18H17BrN6/c19-12-1-2-13(21-6-12)8-24-9-15-5-14(24)10-25(15)18-16-3-4-20-7-17(16)22-11-23-18/h1-4,6-7,11,14-15H,5,8-10H2
InChIKeyWQBPMYHHRLWHPP-UHFFFAOYSA-N
XLogP2.65
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.28
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine?
The IUPAC name of 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine (CID 172903991) is 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine is Brc1ccc(CN2CC3CC2CN3c2ncnc3cnccc23)nc1.
What is the InChIKey of 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine?
The InChIKey is WQBPMYHHRLWHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN6/c19-12-1-2-13(21-6-12)8-24-9-15-5-14(24)10-25(15)18-16-3-4-20-7-17(16)22-11-23-18/h1-4,6-7,11,14-15H,5,8-10H2.
What are the key properties of 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine?
4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine has a molecular weight of 397.28 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 172903991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).