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

C19H20BrN5 — CID 172902299

IUPAC4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile
SMILESCN(c1ccnc(C2CC2)n1)C1CCN(c2cc(Br)ccc2C#N)C1
InChIInChI=1S/C19H20BrN5/c1-24(18-6-8-22-19(23-18)13-2-3-13)16-7-9-25(12-16)17-10-15(20)5-4-14(17)11-21/h4-6,8,10,13,16H,2-3,7,9,12H2,1H3
InChIKeyUDPUQBQFNVQDIN-UHFFFAOYSA-N
MW398.31 g/mol
LogP3.70
Rot. Bonds4

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

4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile (PubChem CID 172902299) has the molecular formula C19H20BrN5 and a molecular weight of 398.31 g/mol. Its IUPAC name is 4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile
PubChem CID172902299
Molecular FormulaC19H20BrN5
Molecular Weight398.31 g/mol
Exact Mass397.09
IUPAC Name4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile
SMILESCN(c1ccnc(C2CC2)n1)C1CCN(c2cc(Br)ccc2C#N)C1
InChIInChI=1S/C19H20BrN5/c1-24(18-6-8-22-19(23-18)13-2-3-13)16-7-9-25(12-16)17-10-15(20)5-4-14(17)11-21/h4-6,8,10,13,16H,2-3,7,9,12H2,1H3
InChIKeyUDPUQBQFNVQDIN-UHFFFAOYSA-N
XLogP3.70
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile (CID 172902299) is 4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile is CN(c1ccnc(C2CC2)n1)C1CCN(c2cc(Br)ccc2C#N)C1.
What is the InChIKey of 4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile?
The InChIKey is UDPUQBQFNVQDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN5/c1-24(18-6-8-22-19(23-18)13-2-3-13)16-7-9-25(12-16)17-10-15(20)5-4-14(17)11-21/h4-6,8,10,13,16H,2-3,7,9,12H2,1H3.
What are the key properties of 4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile?
4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile has a molecular weight of 398.31 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-[(2-cyclopropylpyrimidin-4-yl)-methylamino]pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 172902299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).