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7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline

C21H21BrN6 — CID 142341227

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline
SMILESCc1cc([C@@H]2CN(c3nccc4ccc(Br)cc34)CC[C@H]2C)n2ncnc2n1
InChIInChI=1S/C21H21BrN6/c1-13-6-8-27(20-17-10-16(22)4-3-15(17)5-7-23-20)11-18(13)19-9-14(2)26-21-24-12-25-28(19)21/h3-5,7,9-10,12-13,18H,6,8,11H2,1-2H3/t13-,18-/m1/s1
InChIKeyBOBFNLWTRMAGGC-FZKQIMNGSA-N
MW437.35 g/mol
LogP4.37
Rot. Bonds2

About 7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline

7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline (PubChem CID 142341227) has the molecular formula C21H21BrN6 and a molecular weight of 437.35 g/mol. Its IUPAC name is 7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline.

Molecular Properties

Compound Name7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline
PubChem CID142341227
Molecular FormulaC21H21BrN6
Molecular Weight437.35 g/mol
Exact Mass436.10
IUPAC Name7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline
SMILESCc1cc([C@@H]2CN(c3nccc4ccc(Br)cc34)CC[C@H]2C)n2ncnc2n1
InChIInChI=1S/C21H21BrN6/c1-13-6-8-27(20-17-10-16(22)4-3-15(17)5-7-23-20)11-18(13)19-9-14(2)26-21-24-12-25-28(19)21/h3-5,7,9-10,12-13,18H,6,8,11H2,1-2H3/t13-,18-/m1/s1
InChIKeyBOBFNLWTRMAGGC-FZKQIMNGSA-N
XLogP4.37
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline?
The IUPAC name of 7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline (CID 142341227) is 7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline.
What is the SMILES notation for 7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline?
The canonical SMILES for 7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline is Cc1cc([C@@H]2CN(c3nccc4ccc(Br)cc34)CC[C@H]2C)n2ncnc2n1.
What is the InChIKey of 7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline?
The InChIKey is BOBFNLWTRMAGGC-FZKQIMNGSA-N. The full InChI is InChI=1S/C21H21BrN6/c1-13-6-8-27(20-17-10-16(22)4-3-15(17)5-7-23-20)11-18(13)19-9-14(2)26-21-24-12-25-28(19)21/h3-5,7,9-10,12-13,18H,6,8,11H2,1-2H3/t13-,18-/m1/s1.
What are the key properties of 7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline?
7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline has a molecular weight of 437.35 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-1-[(3S,4R)-4-methyl-3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]isoquinoline is sourced from PubChem (CID 142341227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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