4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine

C19H19BrN6 — CID 172906405

IUPAC4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine
SMILESCc1nc(N2C3CC2CN(Cc2cncc(Br)c2)C3)c2ccncc2n1
InChIInChI=1S/C19H19BrN6/c1-12-23-18-8-21-3-2-17(18)19(24-12)26-15-5-16(26)11-25(10-15)9-13-4-14(20)7-22-6-13/h2-4,6-8,15-16H,5,9-11H2,1H3
InChIKeyQFCRWGCQIOQWFZ-UHFFFAOYSA-N
MW411.31 g/mol
LogP2.95
Rot. Bonds3

About 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine

4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine (PubChem CID 172906405) has the molecular formula C19H19BrN6 and a molecular weight of 411.31 g/mol. Its IUPAC name is 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine
PubChem CID172906405
Molecular FormulaC19H19BrN6
Molecular Weight411.31 g/mol
Exact Mass410.09
IUPAC Name4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine
SMILESCc1nc(N2C3CC2CN(Cc2cncc(Br)c2)C3)c2ccncc2n1
InChIInChI=1S/C19H19BrN6/c1-12-23-18-8-21-3-2-17(18)19(24-12)26-15-5-16(26)11-25(10-15)9-13-4-14(20)7-22-6-13/h2-4,6-8,15-16H,5,9-11H2,1H3
InChIKeyQFCRWGCQIOQWFZ-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

Analyze 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine with MolForge

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Related Compounds

4-[5-[(5-bromo-2-pyridinyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-methylpyrido[3,4-d]pyrimidine
CID 172904237
6-benzyl-3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 172906024
4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-5,6,7,8-tetrahydroquinazoline
CID 172906009
4-[3-(4-tert-butyltriazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-2-methylpyrido[3,4-d]pyrimidine
CID 171997985
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-methylpyrido[3,4-d]pyrimidine
CID 165433565
3-bromo-5-[(3-methoxyazetidin-1-yl)methyl]pyridine
CID 130159726
1-[(5-bromo-3-pyridinyl)methyl]-4-methylpyrrolidin-3-ol
CID 130770082
3-[[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2-benzoxazole
CID 172906432
3-bromo-5-[[3-(fluoromethyl)azetidin-1-yl]methyl]pyridine
CID 171993882
[1-[(5-bromo-3-pyridinyl)methyl]pyrrolidin-3-yl]methanamine
CID 115741359
4-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)azetidin-1-yl]-2-methylpyrido[3,4-d]pyrimidine
CID 163356545
7-[(5-bromo-3-pyridinyl)methyl]-7-azabicyclo[2.2.1]heptane
CID 130956415

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine?
The IUPAC name of 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine (CID 172906405) is 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine is Cc1nc(N2C3CC2CN(Cc2cncc(Br)c2)C3)c2ccncc2n1.
What is the InChIKey of 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine?
The InChIKey is QFCRWGCQIOQWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6/c1-12-23-18-8-21-3-2-17(18)19(24-12)26-15-5-16(26)11-25(10-15)9-13-4-14(20)7-22-6-13/h2-4,6-8,15-16H,5,9-11H2,1H3.
What are the key properties of 4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine?
4-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-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-[3-[(5-bromo-3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-methylpyrido[3,4-d]pyrimidine is sourced from PubChem (CID 172906405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).