3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile

C20H22BrN5 — CID 175651497

IUPAC3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
SMILESCN(c1ccnc(C2CC2)n1)C1CCCN(c2cc(Br)cc(C#N)c2)C1
InChIInChI=1S/C20H22BrN5/c1-25(19-6-7-23-20(24-19)15-4-5-15)17-3-2-8-26(13-17)18-10-14(12-22)9-16(21)11-18/h6-7,9-11,15,17H,2-5,8,13H2,1H3
InChIKeyHIJVTRRWKBRWOC-UHFFFAOYSA-N
MW412.34 g/mol
LogP4.09
Rot. Bonds4

About 3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile

3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile (PubChem CID 175651497) has the molecular formula C20H22BrN5 and a molecular weight of 412.34 g/mol. Its IUPAC name is 3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
PubChem CID175651497
Molecular FormulaC20H22BrN5
Molecular Weight412.34 g/mol
Exact Mass411.11
IUPAC Name3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile
SMILESCN(c1ccnc(C2CC2)n1)C1CCCN(c2cc(Br)cc(C#N)c2)C1
InChIInChI=1S/C20H22BrN5/c1-25(19-6-7-23-20(24-19)15-4-5-15)17-3-2-8-26(13-17)18-10-14(12-22)9-16(21)11-18/h6-7,9-11,15,17H,2-5,8,13H2,1H3
InChIKeyHIJVTRRWKBRWOC-UHFFFAOYSA-N
XLogP4.09
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile?
The IUPAC name of 3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile (CID 175651497) is 3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile is CN(c1ccnc(C2CC2)n1)C1CCCN(c2cc(Br)cc(C#N)c2)C1.
What is the InChIKey of 3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile?
The InChIKey is HIJVTRRWKBRWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5/c1-25(19-6-7-23-20(24-19)15-4-5-15)17-3-2-8-26(13-17)18-10-14(12-22)9-16(21)11-18/h6-7,9-11,15,17H,2-5,8,13H2,1H3.
What are the key properties of 3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile?
3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile has a molecular weight of 412.34 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 175651497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).