2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride

C19H21BrClN5O — CID 139029014

IUPAC2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1cc2c(nc1N1CCCC(COc3ncc(Br)cn3)C1)CCC2
InChIInChI=1S/C19H20BrN5O.ClH/c20-16-9-22-19(23-10-16)26-12-13-3-2-6-25(11-13)18-15(8-21)7-14-4-1-5-17(14)24-18;/h7,9-10,13H,1-6,11-12H2;1H
InChIKeyOOOQNMRZTDTQSU-UHFFFAOYSA-N
MW450.77 g/mol
LogP3.71
Rot. Bonds4

About 2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride

2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride (PubChem CID 139029014) has the molecular formula C19H21BrClN5O and a molecular weight of 450.77 g/mol. Its IUPAC name is 2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride
PubChem CID139029014
Molecular FormulaC19H21BrClN5O
Molecular Weight450.77 g/mol
Exact Mass449.06
IUPAC Name2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride
SMILESCl.N#Cc1cc2c(nc1N1CCCC(COc3ncc(Br)cn3)C1)CCC2
InChIInChI=1S/C19H20BrN5O.ClH/c20-16-9-22-19(23-10-16)26-12-13-3-2-6-25(11-13)18-15(8-21)7-14-4-1-5-17(14)24-18;/h7,9-10,13H,1-6,11-12H2;1H
InChIKeyOOOQNMRZTDTQSU-UHFFFAOYSA-N
XLogP3.71
TPSA74.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.77
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride?
The IUPAC name of 2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride (CID 139029014) is 2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride.
What is the SMILES notation for 2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride?
The canonical SMILES for 2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride is Cl.N#Cc1cc2c(nc1N1CCCC(COc3ncc(Br)cn3)C1)CCC2.
What is the InChIKey of 2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride?
The InChIKey is OOOQNMRZTDTQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5O.ClH/c20-16-9-22-19(23-10-16)26-12-13-3-2-6-25(11-13)18-15(8-21)7-14-4-1-5-17(14)24-18;/h7,9-10,13H,1-6,11-12H2;1H.
What are the key properties of 2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride?
2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride has a molecular weight of 450.77 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5-bromopyrimidin-2-yl)oxymethyl]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile;hydrochloride is sourced from PubChem (CID 139029014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).