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

C19H19BrN6 — CID 172904237

IUPAC4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpyrido[3,4-d]pyrimidine
SMILESCc1nc(N2CC3CC2CN3Cc2ccc(Br)cn2)c2ccncc2n1
InChIInChI=1S/C19H19BrN6/c1-12-23-18-8-21-5-4-17(18)19(24-12)26-11-15-6-16(26)10-25(15)9-14-3-2-13(20)7-22-14/h2-5,7-8,15-16H,6,9-11H2,1H3
InChIKeyUOUMWGLVIVLIEA-UHFFFAOYSA-N
MW411.31 g/mol
LogP2.95
Rot. Bonds3

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

4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpyrido[3,4-d]pyrimidine (PubChem CID 172904237) has the molecular formula C19H19BrN6 and a molecular weight of 411.31 g/mol. Its IUPAC name is 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpyrido[3,4-d]pyrimidine
PubChem CID172904237
Molecular FormulaC19H19BrN6
Molecular Weight411.31 g/mol
Exact Mass410.09
IUPAC Name4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpyrido[3,4-d]pyrimidine
SMILESCc1nc(N2CC3CC2CN3Cc2ccc(Br)cn2)c2ccncc2n1
InChIInChI=1S/C19H19BrN6/c1-12-23-18-8-21-5-4-17(18)19(24-12)26-11-15-6-16(26)10-25(15)9-14-3-2-13(20)7-22-14/h2-5,7-8,15-16H,6,9-11H2,1H3
InChIKeyUOUMWGLVIVLIEA-UHFFFAOYSA-N
XLogP2.95
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 52.95
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]-2-methylpyrido[3,4-d]pyrimidine?
The IUPAC name of 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpyrido[3,4-d]pyrimidine (CID 172904237) is 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpyrido[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]-2-methylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpyrido[3,4-d]pyrimidine is Cc1nc(N2CC3CC2CN3Cc2ccc(Br)cn2)c2ccncc2n1.
What is the InChIKey of 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpyrido[3,4-d]pyrimidine?
The InChIKey is UOUMWGLVIVLIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6/c1-12-23-18-8-21-5-4-17(18)19(24-12)26-11-15-6-16(26)10-25(15)9-14-3-2-13(20)7-22-14/h2-5,7-8,15-16H,6,9-11H2,1H3.
What are the key properties of 4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpyrido[3,4-d]pyrimidine?
4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpyrido[3,4-d]pyrimidine has a molecular weight of 411.31 g/mol, XLogP of 2.95, 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]-2-methylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 172904237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).